1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea

C10H7ClF3N5O3S2 — CID 155553361

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
SMILESNS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C10H7ClF3N5O3S2/c11-6-2-1-4(3-5(6)10(12,13)14)16-7(20)17-8-18-19-9(23-8)24(15,21)22/h1-3H,(H2,15,21,22)(H2,16,17,18,20)
InChIKeyVGELKXWRRBSONO-UHFFFAOYSA-N
MW401.78 g/mol
LogP2.50
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 155553361) has the molecular formula C10H7ClF3N5O3S2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID155553361
Molecular FormulaC10H7ClF3N5O3S2
Molecular Weight401.78 g/mol
Exact Mass400.96
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
SMILESNS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C10H7ClF3N5O3S2/c11-6-2-1-4(3-5(6)10(12,13)14)16-7(20)17-8-18-19-9(23-8)24(15,21)22/h1-3H,(H2,15,21,22)(H2,16,17,18,20)
InChIKeyVGELKXWRRBSONO-UHFFFAOYSA-N
XLogP2.50
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea (CID 155553361) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea is NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is VGELKXWRRBSONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N5O3S2/c11-6-2-1-4(3-5(6)10(12,13)14)16-7(20)17-8-18-19-9(23-8)24(15,21)22/h1-3H,(H2,15,21,22)(H2,16,17,18,20).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 401.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 155553361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).