1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea

C14H20N2O3S2 — CID 3083819

IUPAC1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea
SMILESCSc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C14H20N2O3S2/c1-20-12-7-9-13(10-8-12)21(18,19)16-14(17)15-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H2,15,16,17)
InChIKeyNTCZDZHUBMLJQS-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.73
Rot. Bonds4

About 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea

1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea (PubChem CID 3083819) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea
PubChem CID3083819
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea
SMILESCSc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C14H20N2O3S2/c1-20-12-7-9-13(10-8-12)21(18,19)16-14(17)15-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H2,15,16,17)
InChIKeyNTCZDZHUBMLJQS-UHFFFAOYSA-N
XLogP2.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea?
The IUPAC name of 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea (CID 3083819) is 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea.
What is the SMILES notation for 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea?
The canonical SMILES for 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea is CSc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea?
The InChIKey is NTCZDZHUBMLJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-20-12-7-9-13(10-8-12)21(18,19)16-14(17)15-11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H2,15,16,17).
What are the key properties of 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea?
1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea has a molecular weight of 328.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-methylsulfanylphenyl)sulfonylurea is sourced from PubChem (CID 3083819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).