2-(cyclohexylmethylsulfonylamino)butanethioamide

C11H22N2O2S2 — CID 54947891

IUPAC2-(cyclohexylmethylsulfonylamino)butanethioamide
SMILESCCC(NS(=O)(=O)CC1CCCCC1)C(N)=S
InChIInChI=1S/C11H22N2O2S2/c1-2-10(11(12)16)13-17(14,15)8-9-6-4-3-5-7-9/h9-10,13H,2-8H2,1H3,(H2,12,16)
InChIKeyMPUZOMIZKSHLPL-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.55
Rot. Bonds6

About 2-(cyclohexylmethylsulfonylamino)butanethioamide

2-(cyclohexylmethylsulfonylamino)butanethioamide (PubChem CID 54947891) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylamino)butanethioamide
PubChem CID54947891
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name2-(cyclohexylmethylsulfonylamino)butanethioamide
SMILESCCC(NS(=O)(=O)CC1CCCCC1)C(N)=S
InChIInChI=1S/C11H22N2O2S2/c1-2-10(11(12)16)13-17(14,15)8-9-6-4-3-5-7-9/h9-10,13H,2-8H2,1H3,(H2,12,16)
InChIKeyMPUZOMIZKSHLPL-UHFFFAOYSA-N
XLogP1.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.55
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)butanethioamide?
The IUPAC name of 2-(cyclohexylmethylsulfonylamino)butanethioamide (CID 54947891) is 2-(cyclohexylmethylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylamino)butanethioamide?
The canonical SMILES for 2-(cyclohexylmethylsulfonylamino)butanethioamide is CCC(NS(=O)(=O)CC1CCCCC1)C(N)=S.
What is the InChIKey of 2-(cyclohexylmethylsulfonylamino)butanethioamide?
The InChIKey is MPUZOMIZKSHLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-2-10(11(12)16)13-17(14,15)8-9-6-4-3-5-7-9/h9-10,13H,2-8H2,1H3,(H2,12,16).
What are the key properties of 2-(cyclohexylmethylsulfonylamino)butanethioamide?
2-(cyclohexylmethylsulfonylamino)butanethioamide has a molecular weight of 278.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonylamino)butanethioamide is sourced from PubChem (CID 54947891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).