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

C9H18N2O4S3 — CID 63243310

IUPAC2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1CCCC1C(N)=S
InChIInChI=1S/C9H18N2O4S3/c1-17(12,13)5-6-18(14,15)11-8-4-2-3-7(8)9(10)16/h7-8,11H,2-6H2,1H3,(H2,10,16)
InChIKeyBPPUHFZOHAGSPW-UHFFFAOYSA-N
MW314.45 g/mol
LogP-0.59
Rot. Bonds6

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

2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide (PubChem CID 63243310) has the molecular formula C9H18N2O4S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
PubChem CID63243310
Molecular FormulaC9H18N2O4S3
Molecular Weight314.45 g/mol
Exact Mass314.04
IUPAC Name2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide
SMILESCS(=O)(=O)CCS(=O)(=O)NC1CCCC1C(N)=S
InChIInChI=1S/C9H18N2O4S3/c1-17(12,13)5-6-18(14,15)11-8-4-2-3-7(8)9(10)16/h7-8,11H,2-6H2,1H3,(H2,10,16)
InChIKeyBPPUHFZOHAGSPW-UHFFFAOYSA-N
XLogP-0.59
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 ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2-carbamothioylcyclopentyl)sulfamoyl]butanoate
CID 62957123
2-(2-pyridin-4-ylethylsulfonylamino)cyclopentane-1-carbothioamide
CID 62956946
2-(cyclopropylsulfonylamino)cyclopentane-1-carbothioamide
CID 64553686
N'-hydroxy-2-(propylsulfonylamino)cyclopentane-1-carboximidamide
CID 76978990
2-(piperidin-1-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 62957475
2-(ethylsulfonylamino)-N'-hydroxycyclopentane-1-carboximidamide
CID 76978993
2-[(3-bromothiophen-2-yl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62957127
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 107327667
2-(3-methylbutylsulfonylamino)cyclohexane-1-carboxylic acid
CID 64816256
N-(2-carbamothioylcyclopentyl)formamide
CID 64991853
N-(2-carbamothioylcyclopentyl)-2-ethylbutanamide
CID 62956227
2-[(4-bromo-2,6-dichlorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62957295

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide?
The IUPAC name of 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide (CID 63243310) is 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide.
What is the SMILES notation for 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide?
The canonical SMILES for 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide is CS(=O)(=O)CCS(=O)(=O)NC1CCCC1C(N)=S.
What is the InChIKey of 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide?
The InChIKey is BPPUHFZOHAGSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S3/c1-17(12,13)5-6-18(14,15)11-8-4-2-3-7(8)9(10)16/h7-8,11H,2-6H2,1H3,(H2,10,16).
What are the key properties of 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide?
2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide has a molecular weight of 314.45 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethylsulfonylamino)cyclopentane-1-carbothioamide is sourced from PubChem (CID 63243310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).