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

C12H11ClN4OS2 — CID 7587485

IUPAC1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,18)
InChIKeyNMAJLKYYTVDRMA-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.11
Rot. Bonds5

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

1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 7587485) has the molecular formula C12H11ClN4OS2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID7587485
Molecular FormulaC12H11ClN4OS2
Molecular Weight326.83 g/mol
Exact Mass326.01
IUPAC Name1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
SMILESC=CCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,18)
InChIKeyNMAJLKYYTVDRMA-UHFFFAOYSA-N
XLogP4.11
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-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)thiourea
CID 155554794
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-(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-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660808
1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)urea
CID 1961998
N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385462

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea (CID 7587485) is 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is C=CCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is NMAJLKYYTVDRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS2/c1-2-7-19-12-17-16-11(20-12)15-10(18)14-9-5-3-8(13)4-6-9/h2-6H,1,7H2,(H2,14,15,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea?
1-(4-chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 326.83 g/mol, XLogP of 4.11, 5 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-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 7587485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).