5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile

C13H11ClN2S — CID 79545494

IUPAC5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H11ClN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2
InChIKeyJCQAJHCDICMWQD-UHFFFAOYSA-N
MW262.77 g/mol
LogP3.56
Rot. Bonds4

About 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile

5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79545494) has the molecular formula C13H11ClN2S and a molecular weight of 262.77 g/mol. Its IUPAC name is 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
PubChem CID79545494
Molecular FormulaC13H11ClN2S
Molecular Weight262.77 g/mol
Exact Mass262.03
IUPAC Name5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H11ClN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2
InChIKeyJCQAJHCDICMWQD-UHFFFAOYSA-N
XLogP3.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-chloro-4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79552851
5-[[(4-fluorophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79545257
5-[[(4-bromophenyl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553080
5-[[(5-bromothiophen-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 115673615
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 79420434
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
5-[(2,4,6-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614339
5-[(2,2-difluoroethylamino)methyl]thiophene-3-carbonitrile
CID 115405928
5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
CID 79614452
5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 79553621

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile (CID 79545494) is 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCc2ccc(Cl)cc2)c1.
What is the InChIKey of 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is JCQAJHCDICMWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2S/c14-12-3-1-10(2-4-12)7-16-8-13-5-11(6-15)9-17-13/h1-5,9,16H,7-8H2.
What are the key properties of 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile?
5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 262.77 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chlorophenyl)methylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79545494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).