2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile

C13H12N2S2 — CID 113385489

IUPAC2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
SMILESCSc1cccc(NCc2cccs2)c1C#N
InChIInChI=1S/C13H12N2S2/c1-16-13-6-2-5-12(11(13)8-14)15-9-10-4-3-7-17-10/h2-7,15H,9H2,1H3
InChIKeyOSGGWIXVRLIRMP-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.95
Rot. Bonds4

About 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile

2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile (PubChem CID 113385489) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
PubChem CID113385489
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile
SMILESCSc1cccc(NCc2cccs2)c1C#N
InChIInChI=1S/C13H12N2S2/c1-16-13-6-2-5-12(11(13)8-14)15-9-10-4-3-7-17-10/h2-7,15H,9H2,1H3
InChIKeyOSGGWIXVRLIRMP-UHFFFAOYSA-N
XLogP3.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methylsulfanyl-N-(thiophen-2-ylmethyl)aniline
CID 115744120
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-methylsulfanylbenzonitrile
CID 113385548
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-6-methylsulfanylbenzonitrile
CID 114149581
2-methylsulfanyl-6-(thiolan-2-ylmethylamino)benzonitrile
CID 113385606
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
N-(thiophen-2-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
CID 43676671
methyl 3-(2-cyano-3-methylsulfanylanilino)-2,2-dimethylpropanoate
CID 114283806
2-[3-[methyl(propan-2-yl)amino]propylamino]-6-methylsulfanylbenzonitrile
CID 106034792
3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 60788587
2-[2-(2-methoxyphenyl)ethylamino]-6-methylsulfanylbenzonitrile
CID 106261258
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile (CID 113385489) is 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile is CSc1cccc(NCc2cccs2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile?
The InChIKey is OSGGWIXVRLIRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-16-13-6-2-5-12(11(13)8-14)15-9-10-4-3-7-17-10/h2-7,15H,9H2,1H3.
What are the key properties of 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile?
2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile has a molecular weight of 260.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(thiophen-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 113385489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).