1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide

C9H18N2O4S3 — CID 63242870

IUPAC1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1(C(N)=S)CCCC1
InChIInChI=1S/C9H18N2O4S3/c1-17(12,13)6-7-18(14,15)11-9(8(10)16)4-2-3-5-9/h11H,2-7H2,1H3,(H2,10,16)
InChIKeyLPYRFRDRCVOSKB-UHFFFAOYSA-N
MW314.45 g/mol
LogP-0.45
Rot. Bonds6

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

1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide (PubChem CID 63242870) has the molecular formula C9H18N2O4S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
PubChem CID63242870
Molecular FormulaC9H18N2O4S3
Molecular Weight314.45 g/mol
Exact Mass314.04
IUPAC Name1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1(C(N)=S)CCCC1
InChIInChI=1S/C9H18N2O4S3/c1-17(12,13)6-7-18(14,15)11-9(8(10)16)4-2-3-5-9/h11H,2-7H2,1H3,(H2,10,16)
InChIKeyLPYRFRDRCVOSKB-UHFFFAOYSA-N
XLogP-0.45
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 5-0.45
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)cyclopentane-1-carbothioamide?
The IUPAC name of 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide (CID 63242870) is 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide?
The canonical SMILES for 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide is CS(=O)(=O)CCS(=O)(=O)NC1(C(N)=S)CCCC1.
What is the InChIKey of 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide?
The InChIKey is LPYRFRDRCVOSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S3/c1-17(12,13)6-7-18(14,15)11-9(8(10)16)4-2-3-5-9/h11H,2-7H2,1H3,(H2,10,16).
What are the key properties of 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide?
1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide has a molecular weight of 314.45 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide is sourced from PubChem (CID 63242870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).