3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide

C11H22N2O2S2 — CID 54991869

IUPAC3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide
SMILESCC(CN(C)S(=O)(=O)C1CCCCC1)C(N)=S
InChIInChI=1S/C11H22N2O2S2/c1-9(11(12)16)8-13(2)17(14,15)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H2,12,16)
InChIKeyIJOVZVXPJIXSEK-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.50
Rot. Bonds5

About 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide

3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide (PubChem CID 54991869) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide
PubChem CID54991869
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide
SMILESCC(CN(C)S(=O)(=O)C1CCCCC1)C(N)=S
InChIInChI=1S/C11H22N2O2S2/c1-9(11(12)16)8-13(2)17(14,15)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H2,12,16)
InChIKeyIJOVZVXPJIXSEK-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide (CID 54991869) is 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide is CC(CN(C)S(=O)(=O)C1CCCCC1)C(N)=S.
What is the InChIKey of 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide?
The InChIKey is IJOVZVXPJIXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-9(11(12)16)8-13(2)17(14,15)10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide?
3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide has a molecular weight of 278.44 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylsulfonyl(methyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 54991869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).