1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea

C12H13FN4OS2 — CID 5170889

IUPAC1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C12H13FN4OS2/c1-14-10(18)17(2)11-15-16-12(20-11)19-7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyQJYSRYZQXBZESJ-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.75
Rot. Bonds4

About 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea

1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea (PubChem CID 5170889) has the molecular formula C12H13FN4OS2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
PubChem CID5170889
Molecular FormulaC12H13FN4OS2
Molecular Weight312.40 g/mol
Exact Mass312.05
IUPAC Name1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)c1nnc(SCc2cccc(F)c2)s1
InChIInChI=1S/C12H13FN4OS2/c1-14-10(18)17(2)11-15-16-12(20-11)19-7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyQJYSRYZQXBZESJ-UHFFFAOYSA-N
XLogP2.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea 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-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
The IUPAC name of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea (CID 5170889) is 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea is CNC(=O)N(C)c1nnc(SCc2cccc(F)c2)s1.
What is the InChIKey of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
The InChIKey is QJYSRYZQXBZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS2/c1-14-10(18)17(2)11-15-16-12(20-11)19-7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea?
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea has a molecular weight of 312.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea is sourced from PubChem (CID 5170889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).