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» Compound Summary
AIDS108435 -
Compound Summary
(CID
486313
)
Table of Contents
Synonyms
Properties
Descriptors
Compound Information
Substance Information
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Exports
Depositor-Supplied Synonyms:
(Total: 4)
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AIDS108435
AIDS-108435
2-Amino-6-arylthiobenzonitrile deriv. 1h
6-Amino-2-(2-chlorophenylthio)benzenecarbonitrile
Properties Computed from Structure:
Molecular Weight
260.74196 [g/mol]
Molecular Formula
C
13
H
9
ClN
2
S
XLogP3-AA
4.2
H-Bond Donor
1
H-Bond Acceptor
2
Rotatable Bond Count
2
Exact Mass
260.017497
MonoIsotopic Mass
260.017497
Topological Polar Surface Area
49.8
Heavy Atom Count
17
Formal Charge
0
Complexity
301
Isotope Atom Count
0
Defined Atom StereoCenter Count
0
Undefined Atom StereoCenter Count
0
Defined Bond StereoCenter Count
0
Undefined Bond StereoCenter Count
0
Covalently-Bonded Unit Count
1
Descriptors Computed from Structure:
IUPAC Name:
2-amino-6-(2-chlorophenyl)sulfanylbenzonitrile
Canonical SMILES:
C1=CC=C(C(=C1)SC2=CC=CC(=C2C#N)N)Cl
InChI:
InChI=1S/C13H9ClN2S/c14-10-4-1-2-6-13(10)17-12-7-3-5-11(16)9(12)8-15/h1-
7H,16H2
InChIKey:
ICAGMNDXSMYTTM-UHFFFAOYSA-N
Compound Information:
CID
486313
Create Date: 2005-08-01
Similar Compounds:
15 Links
Similar Conformers:
80 Links
View Conformers
Substance Information:
Substances:
5 Links
Category:
[for same structure substances]
Biological Properties:
3 Links
BindingDB
(
1
)
SID
8031571
- External ID:
1738
DiscoveryGate
(
1
)
SID
10310776
- External ID:
486313
NIAID
(
1
)
SID
645642
- External ID:
108435
Journal Publishers:
1 Link
Thomson Pharma
(
1
)
SID
15441404
- External ID:
00792928
Substance Vendors:
1 Link
ChemSpider
(
1
)
SID
38675802
- External ID:
426364
ASN1
XML
SDF
2D
3D
2D
3D
Compound ID
486313
Molecular Weight
260.74196 [g/mol]
Molecular Formula
C
13
H
9
ClN
2
S
XLogP3-AA
4.2
H-Bond Donor
1
H-Bond Acceptor
2
Links
Chemical Structure Search
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