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

C9H11N7S — CID 134156388

IUPAC1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnn2)ncn1
InChIInChI=1S/C9H11N7S/c1-2-10-9(17)14-7-5-8(12-6-11-7)16-4-3-13-15-16/h3-6H,2H2,1H3,(H2,10,11,12,14,17)
InChIKeyDREGLNZUABIHLC-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.36
Rot. Bonds3

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

1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea (PubChem CID 134156388) has the molecular formula C9H11N7S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea
PubChem CID134156388
Molecular FormulaC9H11N7S
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(-n2ccnn2)ncn1
InChIInChI=1S/C9H11N7S/c1-2-10-9(17)14-7-5-8(12-6-11-7)16-4-3-13-15-16/h3-6H,2H2,1H3,(H2,10,11,12,14,17)
InChIKeyDREGLNZUABIHLC-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'}

Analyze 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea (CID 134156388) is 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(-n2ccnn2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea?
The InChIKey is DREGLNZUABIHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7S/c1-2-10-9(17)14-7-5-8(12-6-11-7)16-4-3-13-15-16/h3-6H,2H2,1H3,(H2,10,11,12,14,17).
What are the key properties of 1-ethyl-3-[6-(triazol-1-yl)pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-(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-(triazol-1-yl)pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134156388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).