4-chloro-2-(thian-4-ylamino)benzonitrile

C12H13ClN2S — CID 43681711

IUPAC4-chloro-2-(thian-4-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCSCC1
InChIInChI=1S/C12H13ClN2S/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2
InChIKeyBWQIPYNWDOTGNE-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.52
Rot. Bonds2

About 4-chloro-2-(thian-4-ylamino)benzonitrile

4-chloro-2-(thian-4-ylamino)benzonitrile (PubChem CID 43681711) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 4-chloro-2-(thian-4-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(thian-4-ylamino)benzonitrile
PubChem CID43681711
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name4-chloro-2-(thian-4-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CCSCC1
InChIInChI=1S/C12H13ClN2S/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2
InChIKeyBWQIPYNWDOTGNE-UHFFFAOYSA-N
XLogP3.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
N-(5-chloro-2-methylphenyl)thian-4-amine
CID 43511220
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
5-chloro-2-(cyclopropylamino)benzonitrile
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2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
CID 65089574
4-chloro-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzonitrile
CID 43780560
4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 133357287
N-(2-bromo-4-chlorophenyl)thian-4-amine
CID 81263833
4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
CID 79033920
4-chloro-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
CID 43681675
4-chloro-2-(5-oxaspiro[3.5]nonan-8-ylamino)benzonitrile
CID 79903296
4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43681600

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(thian-4-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(thian-4-ylamino)benzonitrile (CID 43681711) is 4-chloro-2-(thian-4-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(thian-4-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(thian-4-ylamino)benzonitrile is N#Cc1ccc(Cl)cc1NC1CCSCC1.
What is the InChIKey of 4-chloro-2-(thian-4-ylamino)benzonitrile?
The InChIKey is BWQIPYNWDOTGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c13-10-2-1-9(8-14)12(7-10)15-11-3-5-16-6-4-11/h1-2,7,11,15H,3-6H2.
What are the key properties of 4-chloro-2-(thian-4-ylamino)benzonitrile?
4-chloro-2-(thian-4-ylamino)benzonitrile has a molecular weight of 252.77 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(thian-4-ylamino)benzonitrile is sourced from PubChem (CID 43681711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).