1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea

C12H14N4S2 — CID 677173

IUPAC1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESCCCc1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C12H14N4S2/c1-2-6-10-15-16-12(18-10)14-11(17)13-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,16,17)
InChIKeyMNESZJUUVUWRNW-UHFFFAOYSA-N
MW278.41 g/mol
LogP3.30
Rot. Bonds4

About 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea

1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea (PubChem CID 677173) has the molecular formula C12H14N4S2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea
PubChem CID677173
Molecular FormulaC12H14N4S2
Molecular Weight278.41 g/mol
Exact Mass278.07
IUPAC Name1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea
SMILESCCCc1nnc(NC(=S)Nc2ccccc2)s1
InChIInChI=1S/C12H14N4S2/c1-2-6-10-15-16-12(18-10)14-11(17)13-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,16,17)
InChIKeyMNESZJUUVUWRNW-UHFFFAOYSA-N
XLogP3.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-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-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea?
The IUPAC name of 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea (CID 677173) is 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea is CCCc1nnc(NC(=S)Nc2ccccc2)s1.
What is the InChIKey of 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea?
The InChIKey is MNESZJUUVUWRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S2/c1-2-6-10-15-16-12(18-10)14-11(17)13-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,13,14,16,17).
What are the key properties of 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea?
1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea has a molecular weight of 278.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)thiourea is sourced from PubChem (CID 677173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).