1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

C11H12N4O3S2 — CID 3812266

IUPAC1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C11H12N4O3S2/c1-7-3-5-9(6-4-7)20(17,18)15-10(16)12-11-14-13-8(2)19-11/h3-6H,1-2H3,(H2,12,14,15,16)
InChIKeyOFWVVSQWNHEQBL-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.67
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 3812266) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID3812266
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2nnc(C)s2)cc1
InChIInChI=1S/C11H12N4O3S2/c1-7-3-5-9(6-4-7)20(17,18)15-10(16)12-11-14-13-8(2)19-11/h3-6H,1-2H3,(H2,12,14,15,16)
InChIKeyOFWVVSQWNHEQBL-UHFFFAOYSA-N
XLogP1.67
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 3812266) is 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(C)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is OFWVVSQWNHEQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-7-3-5-9(6-4-7)20(17,18)15-10(16)12-11-14-13-8(2)19-11/h3-6H,1-2H3,(H2,12,14,15,16).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 312.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 3812266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).