4-(thiophen-2-ylmethylamino)benzonitrile

C12H10N2S — CID 23508461

IUPAC4-(thiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cccs2)cc1
InChIInChI=1S/C12H10N2S/c13-8-10-3-5-11(6-4-10)14-9-12-2-1-7-15-12/h1-7,14H,9H2
InChIKeyVLZFMBWUHSJFDN-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.23
Rot. Bonds3

About 4-(thiophen-2-ylmethylamino)benzonitrile

4-(thiophen-2-ylmethylamino)benzonitrile (PubChem CID 23508461) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(thiophen-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-(thiophen-2-ylmethylamino)benzonitrile
PubChem CID23508461
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name4-(thiophen-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2cccs2)cc1
InChIInChI=1S/C12H10N2S/c13-8-10-3-5-11(6-4-10)14-9-12-2-1-7-15-12/h1-7,14H,9H2
InChIKeyVLZFMBWUHSJFDN-UHFFFAOYSA-N
XLogP3.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Fluoro-6-[(2-thienylmethyl)amino]benzonitrile
CID 566162
(4-Methylphenyl)[(5-nitro-2-thienyl)methyl]amine
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N,N-diethyl-4-{[(2-thienylmethyl)amino]methyl}aniline hydrochloride
CID 2976089
N-(4-cyanophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]propanamide
CID 16327913
4-(2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 10446402
5-(2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 23433542
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957
3-Anilino-2-(3-thienyl)acrylonitrile
CID 2766384
2-(3-Thienyl)-3-(4-toluidino)acrylonitrile
CID 2766392
3-(3,4-Dimethylanilino)-2-(3-thienyl)acrylonitrile
CID 2766393
2-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 24982321

Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-(thiophen-2-ylmethylamino)benzonitrile (CID 23508461) is 4-(thiophen-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-(thiophen-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-(thiophen-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2cccs2)cc1.
What is the InChIKey of 4-(thiophen-2-ylmethylamino)benzonitrile?
The InChIKey is VLZFMBWUHSJFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c13-8-10-3-5-11(6-4-10)14-9-12-2-1-7-15-12/h1-7,14H,9H2.
What are the key properties of 4-(thiophen-2-ylmethylamino)benzonitrile?
4-(thiophen-2-ylmethylamino)benzonitrile has a molecular weight of 214.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 23508461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).