1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile

C13H12N6S — CID 86794606

IUPAC1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile
SMILESCN(c1nc(Cn2cnc(C#N)c2C#N)cs1)C1CC1
InChIInChI=1S/C13H12N6S/c1-18(10-2-3-10)13-17-9(7-20-13)6-19-8-16-11(4-14)12(19)5-15/h7-8,10H,2-3,6H2,1H3
InChIKeyROXNPYDTNAYWJE-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.73
Rot. Bonds4

About 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile

1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile (PubChem CID 86794606) has the molecular formula C13H12N6S and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile
PubChem CID86794606
Molecular FormulaC13H12N6S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC Name1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile
SMILESCN(c1nc(Cn2cnc(C#N)c2C#N)cs1)C1CC1
InChIInChI=1S/C13H12N6S/c1-18(10-2-3-10)13-17-9(7-20-13)6-19-8-16-11(4-14)12(19)5-15/h7-8,10H,2-3,6H2,1H3
InChIKeyROXNPYDTNAYWJE-UHFFFAOYSA-N
XLogP1.73
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile (CID 86794606) is 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile is CN(c1nc(Cn2cnc(C#N)c2C#N)cs1)C1CC1.
What is the InChIKey of 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is ROXNPYDTNAYWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S/c1-18(10-2-3-10)13-17-9(7-20-13)6-19-8-16-11(4-14)12(19)5-15/h7-8,10H,2-3,6H2,1H3.
What are the key properties of 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile?
1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 284.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[cyclopropyl(methyl)amino]-1,3-thiazol-4-yl]methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86794606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).