2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide

C12H24N2O2S2 — CID 54947105

IUPAC2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)CC1CCCCC1)C(N)=S
InChIInChI=1S/C12H24N2O2S2/c1-3-12(2,11(13)17)14-18(15,16)9-10-7-5-4-6-8-10/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyYSCAUFJNEQQHKL-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.94
Rot. Bonds6

About 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide

2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide (PubChem CID 54947105) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide
PubChem CID54947105
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide
SMILESCCC(C)(NS(=O)(=O)CC1CCCCC1)C(N)=S
InChIInChI=1S/C12H24N2O2S2/c1-3-12(2,11(13)17)14-18(15,16)9-10-7-5-4-6-8-10/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyYSCAUFJNEQQHKL-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
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 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide?
The IUPAC name of 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide (CID 54947105) is 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide?
The canonical SMILES for 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide is CCC(C)(NS(=O)(=O)CC1CCCCC1)C(N)=S.
What is the InChIKey of 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide?
The InChIKey is YSCAUFJNEQQHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-3-12(2,11(13)17)14-18(15,16)9-10-7-5-4-6-8-10/h10,14H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide?
2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide has a molecular weight of 292.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonylamino)-2-methylbutanethioamide is sourced from PubChem (CID 54947105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).