1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C12H14N4OS2 — CID 660808

IUPAC1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H14N4OS2/c1-2-8-18-12-16-15-11(19-12)14-10(17)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15,17)
InChIKeyPWTNCEOQVFAWLB-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.68
Rot. Bonds5

About 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 660808) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID660808
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC Name1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCSc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C12H14N4OS2/c1-2-8-18-12-16-15-11(19-12)14-10(17)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15,17)
InChIKeyPWTNCEOQVFAWLB-UHFFFAOYSA-N
XLogP3.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea 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-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 660808) is 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCCSc1nnc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is PWTNCEOQVFAWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-2-8-18-12-16-15-11(19-12)14-10(17)13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15,17).
What are the key properties of 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 294.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 660808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).