2-(cyclohexylmethylsulfonylamino)pentanethioamide

C12H24N2O2S2 — CID 54947104

IUPAC2-(cyclohexylmethylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)CC1CCCCC1)C(N)=S
InChIInChI=1S/C12H24N2O2S2/c1-2-6-11(12(13)17)14-18(15,16)9-10-7-4-3-5-8-10/h10-11,14H,2-9H2,1H3,(H2,13,17)
InChIKeyCKAOVIXPUDCQSZ-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.94
Rot. Bonds7

About 2-(cyclohexylmethylsulfonylamino)pentanethioamide

2-(cyclohexylmethylsulfonylamino)pentanethioamide (PubChem CID 54947104) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfonylamino)pentanethioamide
PubChem CID54947104
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name2-(cyclohexylmethylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)CC1CCCCC1)C(N)=S
InChIInChI=1S/C12H24N2O2S2/c1-2-6-11(12(13)17)14-18(15,16)9-10-7-4-3-5-8-10/h10-11,14H,2-9H2,1H3,(H2,13,17)
InChIKeyCKAOVIXPUDCQSZ-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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)pentanethioamide?
The IUPAC name of 2-(cyclohexylmethylsulfonylamino)pentanethioamide (CID 54947104) is 2-(cyclohexylmethylsulfonylamino)pentanethioamide.
What is the SMILES notation for 2-(cyclohexylmethylsulfonylamino)pentanethioamide?
The canonical SMILES for 2-(cyclohexylmethylsulfonylamino)pentanethioamide is CCCC(NS(=O)(=O)CC1CCCCC1)C(N)=S.
What is the InChIKey of 2-(cyclohexylmethylsulfonylamino)pentanethioamide?
The InChIKey is CKAOVIXPUDCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-2-6-11(12(13)17)14-18(15,16)9-10-7-4-3-5-8-10/h10-11,14H,2-9H2,1H3,(H2,13,17).
What are the key properties of 2-(cyclohexylmethylsulfonylamino)pentanethioamide?
2-(cyclohexylmethylsulfonylamino)pentanethioamide has a molecular weight of 292.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfonylamino)pentanethioamide is sourced from PubChem (CID 54947104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).