3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile

C12H11N3S — CID 60960478

IUPAC3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2nccs2)c1
InChIInChI=1S/C12H11N3S/c13-7-10-2-1-3-11(6-10)8-14-9-12-15-4-5-16-12/h1-6,14H,8-9H2
InChIKeySUSHATMHCKZJIB-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.30
Rot. Bonds4

About 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile

3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile (PubChem CID 60960478) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
PubChem CID60960478
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2nccs2)c1
InChIInChI=1S/C12H11N3S/c13-7-10-2-1-3-11(6-10)8-14-9-12-15-4-5-16-12/h1-6,14H,8-9H2
InChIKeySUSHATMHCKZJIB-UHFFFAOYSA-N
XLogP2.30
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
1-phenyl-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 4777619
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
1-[3-(methoxymethyl)phenyl]-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 63001689
1-(3-phenoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 60960731
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
2-(1,3-thiazol-2-ylmethylamino)pyridine-4-carbonitrile
CID 61284852
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)methyl]benzonitrile
CID 115279005
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile (CID 60960478) is 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile is N#Cc1cccc(CNCc2nccs2)c1.
What is the InChIKey of 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile?
The InChIKey is SUSHATMHCKZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-7-10-2-1-3-11(6-10)8-14-9-12-15-4-5-16-12/h1-6,14H,8-9H2.
What are the key properties of 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile?
3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-thiazol-2-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 60960478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).