5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile

C13H10N4S — CID 79375380

IUPAC5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCc2cccc(C#N)c2)c1C#N
InChIInChI=1S/C13H10N4S/c1-9-12(7-15)13(18-17-9)16-8-11-4-2-3-10(5-11)6-14/h2-5,16H,8H2,1H3
InChIKeyGIHOGAVAUHXUPO-UHFFFAOYSA-N
MW254.32 g/mol
LogP2.81
Rot. Bonds3

About 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile

5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375380) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375380
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCc2cccc(C#N)c2)c1C#N
InChIInChI=1S/C13H10N4S/c1-9-12(7-15)13(18-17-9)16-8-11-4-2-3-10(5-11)6-14/h2-5,16H,8H2,1H3
InChIKeyGIHOGAVAUHXUPO-UHFFFAOYSA-N
XLogP2.81
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 81173430
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 133407141
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
3-methyl-5-(2-thiophen-2-ylethylamino)-1,2-thiazole-4-carbonitrile
CID 79375455
5-[(2-hydroxy-2-methylpropyl)amino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 130964806
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-methyl-5-(2-pyridin-2-ylethylamino)-1,2-thiazole-4-carbonitrile
CID 79376309
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
3-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 66278226

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375380) is 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NCc2cccc(C#N)c2)c1C#N.
What is the InChIKey of 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is GIHOGAVAUHXUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c1-9-12(7-15)13(18-17-9)16-8-11-4-2-3-10(5-11)6-14/h2-5,16H,8H2,1H3.
What are the key properties of 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile?
5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 254.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanophenyl)methylamino]-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).