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

C13H13N3S — CID 64540970

IUPAC3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
SMILESCc1nc(CN(C)c2cccc(C#N)c2)cs1
InChIInChI=1S/C13H13N3S/c1-10-15-12(9-17-10)8-16(2)13-5-3-4-11(6-13)7-14/h3-6,9H,8H2,1-2H3
InChIKeyRURHYWQWSKFHMA-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.96
Rot. Bonds3

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

3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile (PubChem CID 64540970) 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-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
PubChem CID64540970
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile
SMILESCc1nc(CN(C)c2cccc(C#N)c2)cs1
InChIInChI=1S/C13H13N3S/c1-10-15-12(9-17-10)8-16(2)13-5-3-4-11(6-13)7-14/h3-6,9H,8H2,1-2H3
InChIKeyRURHYWQWSKFHMA-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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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile (CID 64540970) is 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile is Cc1nc(CN(C)c2cccc(C#N)c2)cs1.
What is the InChIKey of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
The InChIKey is RURHYWQWSKFHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-10-15-12(9-17-10)8-16(2)13-5-3-4-11(6-13)7-14/h3-6,9H,8H2,1-2H3.
What are the key properties of 3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzonitrile?
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]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-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 64540970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).