1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide

C9H16F3N3O2S2 — CID 114808141

IUPAC1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCC1
InChIInChI=1S/C9H16F3N3O2S2/c10-9(11,12)6-14-19(16,17)15-8(7(13)18)4-2-1-3-5-8/h14-15H,1-6H2,(H2,13,18)
InChIKeyXUUABUAZKCWBEQ-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.96
Rot. Bonds5

About 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide

1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide (PubChem CID 114808141) has the molecular formula C9H16F3N3O2S2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
PubChem CID114808141
Molecular FormulaC9H16F3N3O2S2
Molecular Weight319.37 g/mol
Exact Mass319.06
IUPAC Name1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCC1
InChIInChI=1S/C9H16F3N3O2S2/c10-9(11,12)6-14-19(16,17)15-8(7(13)18)4-2-1-3-5-8/h14-15H,1-6H2,(H2,13,18)
InChIKeyXUUABUAZKCWBEQ-UHFFFAOYSA-N
XLogP0.96
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)cyclohexyl]-1,1-difluoromethanesulfonamide
CID 28940488
N-[(1-aminocyclohexyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 43598199
N-[(1-aminocyclohexyl)methyl]-1,1-difluoromethanesulfonamide
CID 43598224
1-(Difluoromethylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122077
2-Cyclohexyl-2-(difluoromethylsulfonylamino)ethanethioamide
CID 61122303
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
N-[(1-aminocyclohexyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83059415
N-[1-(aminomethyl)cyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83067714
1-[(2,2,2-Trifluoroethylsulfamoylamino)methyl]cyclohexan-1-amine
CID 113637328
1-(aminomethyl)-N-(2,2,2-trifluoroethylsulfamoyl)cyclohexan-1-amine
CID 114803334
1-(2,2,2-Trifluoroethylsulfamoylamino)cyclopentane-1-carbothioamide
CID 114808135
4-Methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808147

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide (CID 114808141) is 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The InChIKey is XUUABUAZKCWBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O2S2/c10-9(11,12)6-14-19(16,17)15-8(7(13)18)4-2-1-3-5-8/h14-15H,1-6H2,(H2,13,18).
What are the key properties of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide has a molecular weight of 319.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 114808141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).