1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide

C10H12N6OS — CID 136989787

IUPAC1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
SMILESCC(C)c1nc(-n2cnc(C(N)=S)n2)cc(=O)[nH]1
InChIInChI=1S/C10H12N6OS/c1-5(2)9-13-6(3-7(17)14-9)16-4-12-10(15-16)8(11)18/h3-5H,1-2H3,(H2,11,18)(H,13,14,17)
InChIKeyGYAGXYZZSNIHAQ-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.11
Rot. Bonds3

About 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide

1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 136989787) has the molecular formula C10H12N6OS and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID136989787
Molecular FormulaC10H12N6OS
Molecular Weight264.31 g/mol
Exact Mass264.08
IUPAC Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
SMILESCC(C)c1nc(-n2cnc(C(N)=S)n2)cc(=O)[nH]1
InChIInChI=1S/C10H12N6OS/c1-5(2)9-13-6(3-7(17)14-9)16-4-12-10(15-16)8(11)18/h3-5H,1-2H3,(H2,11,18)(H,13,14,17)
InChIKeyGYAGXYZZSNIHAQ-UHFFFAOYSA-N
XLogP0.11
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide with MolForge

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Related Compounds

1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1,2,4-triazole-3-carbothioamide
CID 66276857
4-(3,5-dimethylpyrazol-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008843
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663
1-(4-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide
CID 62951452
4-(4-acetylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008940
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 137008265
4-(3,5-dimethylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973398
4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136979715
1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide
CID 62949824
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136989600

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide (CID 136989787) is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide is CC(C)c1nc(-n2cnc(C(N)=S)n2)cc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is GYAGXYZZSNIHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6OS/c1-5(2)9-13-6(3-7(17)14-9)16-4-12-10(15-16)8(11)18/h3-5H,1-2H3,(H2,11,18)(H,13,14,17).
What are the key properties of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide?
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 264.31 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 136989787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).