3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile

C13H13N3S — CID 107106729

IUPAC3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
SMILESCc1cccc(C#N)c1N(C)Cc1cscn1
InChIInChI=1S/C13H13N3S/c1-10-4-3-5-11(6-14)13(10)16(2)7-12-8-17-9-15-12/h3-5,8-9H,7H2,1-2H3
InChIKeyVFCLZNLFXFKVQL-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.96
Rot. Bonds3

About 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile

3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile (PubChem CID 107106729) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
PubChem CID107106729
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
SMILESCc1cccc(C#N)c1N(C)Cc1cscn1
InChIInChI=1S/C13H13N3S/c1-10-4-3-5-11(6-14)13(10)16(2)7-12-8-17-9-15-12/h3-5,8-9H,7H2,1-2H3
InChIKeyVFCLZNLFXFKVQL-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 47984172
3-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridazine-4-carbonitrile
CID 80510270
3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 107106915
2-fluoro-6-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 47406299
2-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 107106481
3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
CID 107107122
3-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 107106576
5-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-3-carbonitrile
CID 55013948
3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzamide
CID 112578626
2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile
CID 107107039
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 54942854
2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile
CID 107199604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile (CID 107106729) is 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile is Cc1cccc(C#N)c1N(C)Cc1cscn1.
What is the InChIKey of 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
The InChIKey is VFCLZNLFXFKVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-10-4-3-5-11(6-14)13(10)16(2)7-12-8-17-9-15-12/h3-5,8-9H,7H2,1-2H3.
What are the key properties of 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile?
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile has a molecular weight of 243.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 107106729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).