1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

C11H11ClN4OS2 — CID 5008251

IUPAC1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN4OS2/c1-2-18-11-16-15-10(19-11)14-9(17)13-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H2,13,14,15,17)
InChIKeyPXGRPQSPXKIGPI-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea

1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 5008251) has the molecular formula C11H11ClN4OS2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID5008251
Molecular FormulaC11H11ClN4OS2
Molecular Weight314.82 g/mol
Exact Mass314.01
IUPAC Name1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN4OS2/c1-2-18-11-16-15-10(19-11)14-9(17)13-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H2,13,14,15,17)
InChIKeyPXGRPQSPXKIGPI-UHFFFAOYSA-N
XLogP3.95
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.95
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'}

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Related Compounds

1-(4-Chlorophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 4990240
1-(4-Chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587485
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155525163
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155568683
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 839075
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
1-(2-Chlorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 15989481
1-(3,4-Dichlorophenyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
CID 394902
1-(4-Fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660808
1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)urea
CID 1961998

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 5008251) is 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is CCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is PXGRPQSPXKIGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS2/c1-2-18-11-16-15-10(19-11)14-9(17)13-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3,(H2,13,14,15,17).
What are the key properties of 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 314.82 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 5008251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).