5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile

C13H12N2S2 — CID 79614263

IUPAC5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
SMILESCSc1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C13H12N2S2/c1-16-13-5-3-2-4-12(13)15-8-11-6-10(7-14)9-17-11/h2-6,9,15H,8H2,1H3
InChIKeyXJCKBPKHSHORKW-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.95
Rot. Bonds4

About 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile

5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79614263) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
PubChem CID79614263
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
SMILESCSc1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C13H12N2S2/c1-16-13-5-3-2-4-12(13)15-8-11-6-10(7-14)9-17-11/h2-6,9,15H,8H2,1H3
InChIKeyXJCKBPKHSHORKW-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-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584
5-[[2-(methoxymethyl)anilino]methyl]thiophene-3-carbonitrile
CID 79613833
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carbonitrile
CID 107803270
2-[(4-cyanothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79614705
5-[[(2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
CID 79614650
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
5-[(2,4,5-trifluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614216
5-[(2-piperidin-1-ylanilino)methyl]thiophene-3-carbonitrile
CID 79610426
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile
CID 79611378

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile (CID 79614263) is 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile is CSc1ccccc1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is XJCKBPKHSHORKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S2/c1-16-13-5-3-2-4-12(13)15-8-11-6-10(7-14)9-17-11/h2-6,9,15H,8H2,1H3.
What are the key properties of 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile?
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile 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 5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).