[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea

C10H10FN5S — CID 86649892

IUPAC[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea
SMILESCc1ncnn1-c1ccc(NC(N)=S)cc1F
InChIInChI=1S/C10H10FN5S/c1-6-13-5-14-16(6)9-3-2-7(4-8(9)11)15-10(12)17/h2-5H,1H3,(H3,12,15,17)
InChIKeyHGAWKUKAXZRGCA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.37
Rot. Bonds2

About [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea

[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea (PubChem CID 86649892) has the molecular formula C10H10FN5S and a molecular weight of 251.29 g/mol. Its IUPAC name is [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea
PubChem CID86649892
Molecular FormulaC10H10FN5S
Molecular Weight251.29 g/mol
Exact Mass251.06
IUPAC Name[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea
SMILESCc1ncnn1-c1ccc(NC(N)=S)cc1F
InChIInChI=1S/C10H10FN5S/c1-6-13-5-14-16(6)9-3-2-7(4-8(9)11)15-10(12)17/h2-5H,1H3,(H3,12,15,17)
InChIKeyHGAWKUKAXZRGCA-UHFFFAOYSA-N
XLogP1.37
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]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 [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea?
The IUPAC name of [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea (CID 86649892) is [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea.
What is the SMILES notation for [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea?
The canonical SMILES for [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea is Cc1ncnn1-c1ccc(NC(N)=S)cc1F.
What is the InChIKey of [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea?
The InChIKey is HGAWKUKAXZRGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5S/c1-6-13-5-14-16(6)9-3-2-7(4-8(9)11)15-10(12)17/h2-5H,1H3,(H3,12,15,17).
What are the key properties of [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea?
[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea has a molecular weight of 251.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]thiourea is sourced from PubChem (CID 86649892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).