2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C13H14N6O2S2 — CID 10427958

IUPAC2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1nc(Nc2ncc(C#N)s2)cc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H14N6O2S2/c1-8-16-11(18-9-2-3-23(20,21)7-9)4-12(17-8)19-13-15-6-10(5-14)22-13/h4,6,9H,2-3,7H2,1H3,(H2,15,16,17,18,19)
InChIKeySKNNJGXZFVQSCG-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.46
Rot. Bonds4

About 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 10427958) has the molecular formula C13H14N6O2S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID10427958
Molecular FormulaC13H14N6O2S2
Molecular Weight350.43 g/mol
Exact Mass350.06
IUPAC Name2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESCc1nc(Nc2ncc(C#N)s2)cc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H14N6O2S2/c1-8-16-11(18-9-2-3-23(20,21)7-9)4-12(17-8)19-13-15-6-10(5-14)22-13/h4,6,9H,2-3,7H2,1H3,(H2,15,16,17,18,19)
InChIKeySKNNJGXZFVQSCG-UHFFFAOYSA-N
XLogP1.46
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 10427958) is 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is Cc1nc(Nc2ncc(C#N)s2)cc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is SKNNJGXZFVQSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S2/c1-8-16-11(18-9-2-3-23(20,21)7-9)4-12(17-8)19-13-15-6-10(5-14)22-13/h4,6,9H,2-3,7H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 350.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 10427958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).