3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile

C14H13N3S — CID 55128348

IUPAC3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
SMILESCSc1cccc(NCc2cccnc2C#N)c1
InChIInChI=1S/C14H13N3S/c1-18-13-6-2-5-12(8-13)17-10-11-4-3-7-16-14(11)9-15/h2-8,17H,10H2,1H3
InChIKeyFROFQTPTQXHLHF-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.29
Rot. Bonds4

About 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile

3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile (PubChem CID 55128348) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
PubChem CID55128348
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile
SMILESCSc1cccc(NCc2cccnc2C#N)c1
InChIInChI=1S/C14H13N3S/c1-18-13-6-2-5-12(8-13)17-10-11-4-3-7-16-14(11)9-15/h2-8,17H,10H2,1H3
InChIKeyFROFQTPTQXHLHF-UHFFFAOYSA-N
XLogP3.29
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(methoxymethyl)anilino]methyl]pyridine-2-carbonitrile
CID 62895073
3-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 62894169
3-[(4-propan-2-ylanilino)methyl]pyridine-2-carbonitrile
CID 55127917
3-[(4-butylanilino)methyl]pyridine-2-carbonitrile
CID 62893497
3-[(2,4-difluoroanilino)methyl]pyridine-2-carbonitrile
CID 55128109
3-[(2,3,4-trifluoroanilino)methyl]pyridine-2-carbonitrile
CID 62895867
3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile
CID 107610894
3-(quinolin-8-ylmethylamino)benzonitrile
CID 28615937
methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
CID 115461388
3-[(2-methylpropylamino)methyl]pyridine-2-carbonitrile
CID 62895521
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pyridine-2-carbonitrile
CID 66349047
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile (CID 55128348) is 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile is CSc1cccc(NCc2cccnc2C#N)c1.
What is the InChIKey of 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
The InChIKey is FROFQTPTQXHLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-18-13-6-2-5-12(8-13)17-10-11-4-3-7-16-14(11)9-15/h2-8,17H,10H2,1H3.
What are the key properties of 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile?
3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfanylanilino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 55128348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).