1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide

C8H14F2N2O2S2 — CID 61122077

IUPAC1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C(F)F)CCCCC1
InChIInChI=1S/C8H14F2N2O2S2/c9-7(10)16(13,14)12-8(6(11)15)4-2-1-3-5-8/h7,12H,1-5H2,(H2,11,15)
InChIKeyRTNSKRDSJYTYTK-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.12
Rot. Bonds4

About 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide

1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 61122077) has the molecular formula C8H14F2N2O2S2 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID61122077
Molecular FormulaC8H14F2N2O2S2
Molecular Weight272.34 g/mol
Exact Mass272.05
IUPAC Name1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C(F)F)CCCCC1
InChIInChI=1S/C8H14F2N2O2S2/c9-7(10)16(13,14)12-8(6(11)15)4-2-1-3-5-8/h7,12H,1-5H2,(H2,11,15)
InChIKeyRTNSKRDSJYTYTK-UHFFFAOYSA-N
XLogP1.12
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.12
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

2-Cyclohexyl-2-(difluoromethylsulfonylamino)ethanethioamide
CID 61122303
1-(Difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122873
1-(Difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123579
1-(Difluoromethylsulfonylamino)cyclopentane-1-carbothioamide
CID 61124457
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
1-(Difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
CID 61125071
4-Methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83048428
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
1-(2,2,2-Trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808141
1-(Methanesulfonamido)cyclohexane-1-carbothioamide
CID 61124662

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide (CID 61122077) is 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C(F)F)CCCCC1.
What is the InChIKey of 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is RTNSKRDSJYTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O2S2/c9-7(10)16(13,14)12-8(6(11)15)4-2-1-3-5-8/h7,12H,1-5H2,(H2,11,15).
What are the key properties of 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide?
1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 272.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 61122077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).