1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide

C13H24N2O2S2 — CID 61453924

IUPAC1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CC2CCCCC2)CCCC1
InChIInChI=1S/C13H24N2O2S2/c14-12(18)13(8-4-5-9-13)15-19(16,17)10-11-6-2-1-3-7-11/h11,15H,1-10H2,(H2,14,18)
InChIKeyGXUSTGSHBXSHJZ-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.09
Rot. Bonds5

About 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide

1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide (PubChem CID 61453924) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide
PubChem CID61453924
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC Name1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CC2CCCCC2)CCCC1
InChIInChI=1S/C13H24N2O2S2/c14-12(18)13(8-4-5-9-13)15-19(16,17)10-11-6-2-1-3-7-11/h11,15H,1-10H2,(H2,14,18)
InChIKeyGXUSTGSHBXSHJZ-UHFFFAOYSA-N
XLogP2.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.09
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 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide?
The IUPAC name of 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide (CID 61453924) is 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide?
The canonical SMILES for 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)CC2CCCCC2)CCCC1.
What is the InChIKey of 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide?
The InChIKey is GXUSTGSHBXSHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c14-12(18)13(8-4-5-9-13)15-19(16,17)10-11-6-2-1-3-7-11/h11,15H,1-10H2,(H2,14,18).
What are the key properties of 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide?
1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide has a molecular weight of 304.48 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylsulfonylamino)cyclopentane-1-carbothioamide is sourced from PubChem (CID 61453924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).