2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide

C9H11N7S — CID 114125566

IUPAC2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
SMILESCn1cnc(CNc2nccc(C(N)=S)n2)n1
InChIInChI=1S/C9H11N7S/c1-16-5-13-7(15-16)4-12-9-11-3-2-6(14-9)8(10)17/h2-3,5H,4H2,1H3,(H2,10,17)(H,11,12,14)
InChIKeyVKGFFKWMLFIHDK-UHFFFAOYSA-N
MW249.30 g/mol
LogP-0.15
Rot. Bonds4

About 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide

2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide (PubChem CID 114125566) has the molecular formula C9H11N7S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
PubChem CID114125566
Molecular FormulaC9H11N7S
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
SMILESCn1cnc(CNc2nccc(C(N)=S)n2)n1
InChIInChI=1S/C9H11N7S/c1-16-5-13-7(15-16)4-12-9-11-3-2-6(14-9)8(10)17/h2-3,5H,4H2,1H3,(H2,10,17)(H,11,12,14)
InChIKeyVKGFFKWMLFIHDK-UHFFFAOYSA-N
XLogP-0.15
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-2-carbothioamide
CID 114125573
2-[2-[ethyl(methyl)amino]ethylamino]pyrimidine-4-carbothioamide
CID 107547316
2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carbothioamide
CID 114127834
3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114125574
N-[2-[(4-carbamothioylpyrimidin-2-yl)amino]ethyl]acetamide
CID 107546643
2-[(4-methylsulfonylphenyl)methylamino]pyrimidine-4-carbothioamide
CID 107547204
2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547170
5-[(4-carbamothioylpyrimidin-2-yl)amino]pentanamide
CID 114162241
2-[(4-methylcyclohexyl)methylamino]pyrimidine-4-carbothioamide
CID 107547443
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide
CID 113320995
2-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbothioamide
CID 107546554
2-(2,2-dimethylheptylamino)pyrimidine-4-carbothioamide
CID 107547785

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide (CID 114125566) is 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide is Cn1cnc(CNc2nccc(C(N)=S)n2)n1.
What is the InChIKey of 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide?
The InChIKey is VKGFFKWMLFIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7S/c1-16-5-13-7(15-16)4-12-9-11-3-2-6(14-9)8(10)17/h2-3,5H,4H2,1H3,(H2,10,17)(H,11,12,14).
What are the key properties of 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide?
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide has a molecular weight of 249.30 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 114125566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).