1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide

C15H28N2O2S2 — CID 61123572

IUPAC1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCCCC2)CCCCCCC1
InChIInChI=1S/C15H28N2O2S2/c16-14(20)15(11-7-2-1-3-8-12-15)17-21(18,19)13-9-5-4-6-10-13/h13,17H,1-12H2,(H2,16,20)
InChIKeyBBXCOCZEXJINHZ-UHFFFAOYSA-N
MW332.54 g/mol
LogP3.01
Rot. Bonds4

About 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide

1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 61123572) has the molecular formula C15H28N2O2S2 and a molecular weight of 332.54 g/mol. Its IUPAC name is 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID61123572
Molecular FormulaC15H28N2O2S2
Molecular Weight332.54 g/mol
Exact Mass332.16
IUPAC Name1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCCCC2)CCCCCCC1
InChIInChI=1S/C15H28N2O2S2/c16-14(20)15(11-7-2-1-3-8-12-15)17-21(18,19)13-9-5-4-6-10-13/h13,17H,1-12H2,(H2,16,20)
InChIKeyBBXCOCZEXJINHZ-UHFFFAOYSA-N
XLogP3.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexylsulfonylamino)cyclopentane-1-carboxylic acid
CID 61065837
1-(cyclohexylsulfonylamino)cycloheptane-1-carboxylic acid
CID 61066003
1-(cyclopropylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808198
1-(sulfamoylamino)cyclopentane-1-carbothioamide
CID 114959145
1-(methylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808143
N-[1-(aminomethyl)cyclooctyl]cyclohexanesulfonamide
CID 61065631
1-(ethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 114808160
1-(methylsulfonylmethylsulfonylamino)cyclooctane-1-carbothioamide
CID 82842037
1-(methylsulfonylmethylsulfonylamino)cyclopentane-1-carbothioamide
CID 82842928
1-(cyclohexylmethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61453926
1-(thiophen-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123756
1-(thiophen-2-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61124079

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide (CID 61123572) is 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C2CCCCC2)CCCCCCC1.
What is the InChIKey of 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is BBXCOCZEXJINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S2/c16-14(20)15(11-7-2-1-3-8-12-15)17-21(18,19)13-9-5-4-6-10-13/h13,17H,1-12H2,(H2,16,20).
What are the key properties of 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide?
1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 332.54 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).