3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile

C13H13N3S — CID 62982617

IUPAC3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
SMILESCCc1csc(N(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C13H13N3S/c1-3-11-9-17-13(15-11)16(2)12-6-4-5-10(7-12)8-14/h4-7,9H,3H2,1-2H3
InChIKeyFSPRCKCTGXWWKH-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.35
Rot. Bonds3

About 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile

3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile (PubChem CID 62982617) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
PubChem CID62982617
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile
SMILESCCc1csc(N(C)c2cccc(C#N)c2)n1
InChIInChI=1S/C13H13N3S/c1-3-11-9-17-13(15-11)16(2)12-6-4-5-10(7-12)8-14/h4-7,9H,3H2,1-2H3
InChIKeyFSPRCKCTGXWWKH-UHFFFAOYSA-N
XLogP3.35
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzenecarbothioamide
CID 62971604
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
CID 64540970
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
3-[(5-bromo-1,3,4-thiadiazol-2-yl)-methylamino]benzonitrile
CID 64622238
methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424373
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
N-[4-[(3-cyanoanilino)methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43226278
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-methylamino]benzonitrile
CID 62983235

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile?
The IUPAC name of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile (CID 62982617) is 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile is CCc1csc(N(C)c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile?
The InChIKey is FSPRCKCTGXWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-3-11-9-17-13(15-11)16(2)12-6-4-5-10(7-12)8-14/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile?
3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile has a molecular weight of 243.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,3-thiazol-2-yl)-methylamino]benzonitrile is sourced from PubChem (CID 62982617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).