5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile

C12H11N3S — CID 79375449

IUPAC5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCc2ccccc2)c1C#N
InChIInChI=1S/C12H11N3S/c1-9-11(7-13)12(16-15-9)14-8-10-5-3-2-4-6-10/h2-6,14H,8H2,1H3
InChIKeyDEEZEEJYIOBBTN-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.94
Rot. Bonds3

About 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile

5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79375449) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79375449
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NCc2ccccc2)c1C#N
InChIInChI=1S/C12H11N3S/c1-9-11(7-13)12(16-15-9)14-8-10-5-3-2-4-6-10/h2-6,14H,8H2,1H3
InChIKeyDEEZEEJYIOBBTN-UHFFFAOYSA-N
XLogP2.94
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79375449) is 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NCc2ccccc2)c1C#N.
What is the InChIKey of 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is DEEZEEJYIOBBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-9-11(7-13)12(16-15-9)14-8-10-5-3-2-4-6-10/h2-6,14H,8H2,1H3.
What are the key properties of 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).