1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

C12H13ClN4OS — CID 46993215

IUPAC1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1nsc(NC(=O)NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4OS/c1-7(9-3-5-10(13)6-4-9)14-11(18)16-12-15-8(2)17-19-12/h3-7H,1-2H3,(H2,14,15,16,17,18)
InChIKeyYCOASZOZBVBEDE-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.38
Rot. Bonds3

About 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (PubChem CID 46993215) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
PubChem CID46993215
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
SMILESCc1nsc(NC(=O)NC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C12H13ClN4OS/c1-7(9-3-5-10(13)6-4-9)14-11(18)16-12-15-8(2)17-19-12/h3-7H,1-2H3,(H2,14,15,16,17,18)
InChIKeyYCOASZOZBVBEDE-UHFFFAOYSA-N
XLogP3.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea (CID 46993215) is 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is Cc1nsc(NC(=O)NC(C)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
The InChIKey is YCOASZOZBVBEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-7(9-3-5-10(13)6-4-9)14-11(18)16-12-15-8(2)17-19-12/h3-7H,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea?
1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea has a molecular weight of 296.78 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea is sourced from PubChem (CID 46993215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).