4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile

C12H11N3S — CID 61170634

IUPAC4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cscn2)cc1
InChIInChI=1S/C12H11N3S/c13-5-10-1-3-11(4-2-10)6-14-7-12-8-16-9-15-12/h1-4,8-9,14H,6-7H2
InChIKeyIRPFIQXRDKQAKC-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.30
Rot. Bonds4

About 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile

4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile (PubChem CID 61170634) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile
PubChem CID61170634
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cscn2)cc1
InChIInChI=1S/C12H11N3S/c13-5-10-1-3-11(4-2-10)6-14-7-12-8-16-9-15-12/h1-4,8-9,14H,6-7H2
InChIKeyIRPFIQXRDKQAKC-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-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[(thiadiazol-4-ylmethylamino)methyl]benzonitrile
CID 60917958
1-[4-(difluoromethyl)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 115523996
4-cyano-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346148
1-(4-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine;hydrochloride
CID 47013530
5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675768
N-ethyl-N-[[4-[(1,3-thiazol-4-ylmethylamino)methyl]phenyl]methyl]ethanamine
CID 60697172
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
N-(1,3-thiazol-4-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 60721281
1-[4-(3-methylbutoxy)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 62196983
4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile
CID 47272282
1-(furan-3-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 61223186

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile (CID 61170634) is 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile is N#Cc1ccc(CNCc2cscn2)cc1.
What is the InChIKey of 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile?
The InChIKey is IRPFIQXRDKQAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c13-5-10-1-3-11(4-2-10)6-14-7-12-8-16-9-15-12/h1-4,8-9,14H,6-7H2.
What are the key properties of 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile?
4-[(1,3-thiazol-4-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 4-[(1,3-thiazol-4-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 61170634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).