4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile

C16H11ClN2S2 — CID 43780568

IUPAC4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC(c1cccs1)c1cccs1
InChIInChI=1S/C16H11ClN2S2/c17-12-6-5-11(10-18)13(9-12)19-16(14-3-1-7-20-14)15-4-2-8-21-15/h1-9,16,19H
InChIKeyIFKAULQDVJPTCU-UHFFFAOYSA-N
MW330.87 g/mol
LogP5.54
Rot. Bonds4

About 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile

4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile (PubChem CID 43780568) has the molecular formula C16H11ClN2S2 and a molecular weight of 330.87 g/mol. Its IUPAC name is 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile
PubChem CID43780568
Molecular FormulaC16H11ClN2S2
Molecular Weight330.87 g/mol
Exact Mass330.01
IUPAC Name4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC(c1cccs1)c1cccs1
InChIInChI=1S/C16H11ClN2S2/c17-12-6-5-11(10-18)13(9-12)19-16(14-3-1-7-20-14)15-4-2-8-21-15/h1-9,16,19H
InChIKeyIFKAULQDVJPTCU-UHFFFAOYSA-N
XLogP5.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.87
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dichloro-N-(dithiophen-2-ylmethyl)aniline
CID 43757202
4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
CID 64689295
4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
CID 43681526
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747
2,4,6-trichloro-N-(dithiophen-2-ylmethyl)aniline
CID 43773694
4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797507
4-chloro-2-(pentan-2-ylamino)benzonitrile
CID 43681604
2-chloro-N-(dithiophen-2-ylmethyl)-4-iodoaniline
CID 43788805
5-chloro-2-fluoro-N-(1-thiophen-2-ylethyl)aniline
CID 43438364
2-chloro-N-(dithiophen-2-ylmethyl)-4-fluoroaniline
CID 43774020
4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797499

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile (CID 43780568) is 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile is N#Cc1ccc(Cl)cc1NC(c1cccs1)c1cccs1.
What is the InChIKey of 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile?
The InChIKey is IFKAULQDVJPTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S2/c17-12-6-5-11(10-18)13(9-12)19-16(14-3-1-7-20-14)15-4-2-8-21-15/h1-9,16,19H.
What are the key properties of 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile?
4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile has a molecular weight of 330.87 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 43780568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).