1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide

C14H26N2O2S2 — CID 61123082

IUPAC1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCCCC2)CCCCCC1
InChIInChI=1S/C14H26N2O2S2/c15-13(19)14(10-6-1-2-7-11-14)16-20(17,18)12-8-4-3-5-9-12/h12,16H,1-11H2,(H2,15,19)
InChIKeyGWBJFRDNCUQSPE-UHFFFAOYSA-N
MW318.51 g/mol
LogP2.62
Rot. Bonds4

About 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide

1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 61123082) has the molecular formula C14H26N2O2S2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID61123082
Molecular FormulaC14H26N2O2S2
Molecular Weight318.51 g/mol
Exact Mass318.14
IUPAC Name1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C2CCCCC2)CCCCCC1
InChIInChI=1S/C14H26N2O2S2/c15-13(19)14(10-6-1-2-7-11-14)16-20(17,18)12-8-4-3-5-9-12/h12,16H,1-11H2,(H2,15,19)
InChIKeyGWBJFRDNCUQSPE-UHFFFAOYSA-N
XLogP2.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 52.62
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-(Difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
CID 61125071
1-(4,4,4-Trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
CID 83047649
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
2-(Cyclohexylmethylsulfonylamino)-2-methylbutanethioamide
CID 54947105
1-(2-Methoxyethylsulfonylamino)cycloheptane-1-carbothioamide
CID 55014068
1-(2-Methylsulfonylethylsulfonylamino)cyclohexane-1-carbothioamide
CID 55174274
1-(Tert-butylsulfonylamino)cycloheptane-1-carbothioamide
CID 55233816
N-[(1-aminocycloheptyl)methyl]cyclohexanesulfonamide
CID 61064596
N-[1-(aminomethyl)cycloheptyl]cyclohexanesulfonamide
CID 61065632
1-(Cyclohexylsulfonylamino)cyclopentane-1-carbothioamide
CID 61122261
4-Methyl-1-(propylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122275
1-(Butylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122277

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide (CID 61123082) is 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C2CCCCC2)CCCCCC1.
What is the InChIKey of 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is GWBJFRDNCUQSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S2/c15-13(19)14(10-6-1-2-7-11-14)16-20(17,18)12-8-4-3-5-9-12/h12,16H,1-11H2,(H2,15,19).
What are the key properties of 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide?
1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 318.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61123082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).