4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile

C13H8ClN3S — CID 107788463

IUPAC4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)s2)cc1C#N
InChIInChI=1S/C13H8ClN3S/c14-13-4-3-12(18-13)8-17-11-2-1-9(6-15)10(5-11)7-16/h1-5,17H,8H2
InChIKeyKBSPSQBQRKUXOX-UHFFFAOYSA-N
MW273.75 g/mol
LogP3.76
Rot. Bonds3

About 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile

4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788463) has the molecular formula C13H8ClN3S and a molecular weight of 273.75 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107788463
Molecular FormulaC13H8ClN3S
Molecular Weight273.75 g/mol
Exact Mass273.01
IUPAC Name4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)s2)cc1C#N
InChIInChI=1S/C13H8ClN3S/c14-13-4-3-12(18-13)8-17-11-2-1-9(6-15)10(5-11)7-16/h1-5,17H,8H2
InChIKeyKBSPSQBQRKUXOX-UHFFFAOYSA-N
XLogP3.76
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 28878881
2-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674304
5-[2-(5-chlorothiophen-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 106034929
5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione
CID 28619990
N-[(5-chlorothiophen-2-yl)methyl]quinolin-6-amine
CID 62636140
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789172
6-bromo-N-[(5-chlorothiophen-2-yl)methyl]pyridin-3-amine
CID 115925207
5-[(2-tert-butyl-1,3-thiazol-5-yl)methylamino]-2-chlorobenzonitrile
CID 63120652
4-bromo-2-[2-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 106034976
dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
CID 78822309
4-[(4-chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 79427933
3-[(5-chlorothiophen-2-yl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 43728256

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile (CID 107788463) is 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile is N#Cc1ccc(NCc2ccc(Cl)s2)cc1C#N.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is KBSPSQBQRKUXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3S/c14-13-4-3-12(18-13)8-17-11-2-1-9(6-15)10(5-11)7-16/h1-5,17H,8H2.
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile?
4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 273.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).