1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide

C10H20N2O4S3 — CID 55174274

IUPAC1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C10H20N2O4S3/c1-18(13,14)7-8-19(15,16)12-10(9(11)17)5-3-2-4-6-10/h12H,2-8H2,1H3,(H2,11,17)
InChIKeyVOUDUFRGYVYKEF-UHFFFAOYSA-N
MW328.48 g/mol
LogP-0.06
Rot. Bonds6

About 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide

1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 55174274) has the molecular formula C10H20N2O4S3 and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID55174274
Molecular FormulaC10H20N2O4S3
Molecular Weight328.48 g/mol
Exact Mass328.06
IUPAC Name1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C10H20N2O4S3/c1-18(13,14)7-8-19(15,16)12-10(9(11)17)5-3-2-4-6-10/h12H,2-8H2,1H3,(H2,11,17)
InChIKeyVOUDUFRGYVYKEF-UHFFFAOYSA-N
XLogP-0.06
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide (CID 55174274) is 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide is CS(=O)(=O)CCS(=O)(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is VOUDUFRGYVYKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S3/c1-18(13,14)7-8-19(15,16)12-10(9(11)17)5-3-2-4-6-10/h12H,2-8H2,1H3,(H2,11,17).
What are the key properties of 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide?
1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 328.48 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 55174274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).