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

C11H11ClN4OS2 — CID 3779523

IUPAC1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCSc1nsc(NC(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C11H11ClN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyKVYLOXFGGCGDNW-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.95
Rot. Bonds4

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

1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 3779523) has the molecular formula C11H11ClN4OS2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID3779523
Molecular FormulaC11H11ClN4OS2
Molecular Weight314.82 g/mol
Exact Mass314.01
IUPAC Name1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea
SMILESCCSc1nsc(NC(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C11H11ClN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyKVYLOXFGGCGDNW-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

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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-2-(trifluoromethyl)phenyl]-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 4990243
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(3-fluoro-phenyl)-urea
CID 3765921
1-(4-Iodophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155521343
1-(4-Iodophenyl)-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155523616
1-(4-Chlorophenyl)-3-[5-(prop-2-enylamino)-1,2,4-thiadiazol-3-yl]urea
CID 155537842
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(3-prop-2-enylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 155541768
1-(3-Ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-3-(2-fluoro-phenyl)-urea
CID 3765920
1-(2,4-Difluoro-phenyl)-3-(3-ethylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3765924
N-[3-(methylthio)-1,2,4-thiadiazol-5-yl]-N'-phenylurea
CID 1235107
1-(2,4-Difluoro-phenyl)-3-(3-propylsulfanyl-[1,2,4]thiadiazol-5-yl)-urea
CID 3782660
1-(4-Chlorophenyl)-3-(3-prop-2-ynylsulfanyl-1,2,4-thiadiazol-5-yl)urea
CID 44753873

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea (CID 3779523) is 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is CCSc1nsc(NC(=O)Nc2ccccc2Cl)n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is KVYLOXFGGCGDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS2/c1-2-18-11-15-10(19-16-11)14-9(17)13-8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea?
1-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-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-(2-chlorophenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 3779523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).