3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide

C11H22N2O2S2 — CID 54947889

IUPAC3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C11H22N2O2S2/c1-13(8-7-11(12)16)17(14,15)9-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H2,12,16)
InChIKeyHLIXLUCQSOMLEC-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.50
Rot. Bonds6

About 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide

3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide (PubChem CID 54947889) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide
PubChem CID54947889
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C11H22N2O2S2/c1-13(8-7-11(12)16)17(14,15)9-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H2,12,16)
InChIKeyHLIXLUCQSOMLEC-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide?
The IUPAC name of 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide (CID 54947889) is 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide?
The InChIKey is HLIXLUCQSOMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-13(8-7-11(12)16)17(14,15)9-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H2,12,16).
What are the key properties of 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide?
3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide has a molecular weight of 278.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexylmethylsulfonyl(methyl)amino]propanethioamide is sourced from PubChem (CID 54947889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).