1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea

C9H11N7S — CID 134156023

IUPAC1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cncn2)ncn1
InChIInChI=1S/C9H11N7S/c1-2-11-9(17)15-7-3-8(13-5-12-7)16-6-10-4-14-16/h3-6H,2H2,1H3,(H2,11,12,13,15,17)
InChIKeyRWCHLXLGKLGTND-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.36
Rot. Bonds3

About 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea

1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea (PubChem CID 134156023) has the molecular formula C9H11N7S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea
PubChem CID134156023
Molecular FormulaC9H11N7S
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2cncn2)ncn1
InChIInChI=1S/C9H11N7S/c1-2-11-9(17)15-7-3-8(13-5-12-7)16-6-10-4-14-16/h3-6H,2H2,1H3,(H2,11,12,13,15,17)
InChIKeyRWCHLXLGKLGTND-UHFFFAOYSA-N
XLogP0.36
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
CID 134133048
2-chloro-N-(1-propyltetrazol-5-yl)pyrimidin-4-amine
CID 168294048
1-Butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
CID 134133755
1-Propan-2-yl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
CID 134141571
1-Methyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
CID 134141651
1-Tert-butyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
CID 134142772
1-Ethyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)thiourea
CID 134155316
1-Ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea
CID 134156388
N-Propyl-6-(1H-pyrazol-1-YL)pyrimidin-4-amine
CID 53015218
N-ethyl-6-(1H-pyrazol-1-yl)pyrimidin-4-amine
CID 53015219
1-Propyl-3-(6-pyrazol-1-ylpyrimidin-4-yl)thiourea
CID 134144982
N,N-dimethyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-amine
CID 64830514

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea (CID 134156023) is 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2cncn2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea?
The InChIKey is RWCHLXLGKLGTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7S/c1-2-11-9(17)15-7-3-8(13-5-12-7)16-6-10-4-14-16/h3-6H,2H2,1H3,(H2,11,12,13,15,17).
What are the key properties of 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea has a molecular weight of 249.30 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134156023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).