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

C10H18F3N3O2S2 — CID 114808147

IUPAC4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C10H18F3N3O2S2/c1-7-2-4-9(5-3-7,8(14)19)16-20(17,18)15-6-10(11,12)13/h7,15-16H,2-6H2,1H3,(H2,14,19)
InChIKeyMGIOSQBODIYCPF-UHFFFAOYSA-N
MW333.40 g/mol
LogP1.21
Rot. Bonds5

About 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide

4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide (PubChem CID 114808147) has the molecular formula C10H18F3N3O2S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
PubChem CID114808147
Molecular FormulaC10H18F3N3O2S2
Molecular Weight333.40 g/mol
Exact Mass333.08
IUPAC Name4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
SMILESCC1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1
InChIInChI=1S/C10H18F3N3O2S2/c1-7-2-4-9(5-3-7,8(14)19)16-20(17,18)15-6-10(11,12)13/h7,15-16H,2-6H2,1H3,(H2,14,19)
InChIKeyMGIOSQBODIYCPF-UHFFFAOYSA-N
XLogP1.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.21
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)-4-methylcyclohexyl]-1,1-difluoromethanesulfonamide
CID 28940710
1-(Difluoromethylsulfonylamino)-4-methylcyclohexane-1-carbothioamide
CID 61122873
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
4-Methyl-1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83048428
N-[1-(aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83068012
1-(aminomethyl)-4-methyl-N-(2,2,2-trifluoroethylsulfamoyl)cyclohexan-1-amine
CID 114803364
1-(aminomethyl)-4-ethyl-N-(2,2,2-trifluoroethylsulfamoyl)cyclohexan-1-amine
CID 114803369
1-(2,2,2-Trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808141
4-Ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808153
2-Cyclohexyl-2-(2,2,2-trifluoroethylsulfamoylamino)ethanethioamide
CID 114808182
1-(Diethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide
CID 61123080
1-(Dimethylsulfamoylamino)-4-methylcyclohexane-1-carbothioamide
CID 61123673

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide (CID 114808147) is 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide is CC1CCC(NS(=O)(=O)NCC(F)(F)F)(C(N)=S)CC1.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
The InChIKey is MGIOSQBODIYCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S2/c1-7-2-4-9(5-3-7,8(14)19)16-20(17,18)15-6-10(11,12)13/h7,15-16H,2-6H2,1H3,(H2,14,19).
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide?
4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide has a molecular weight of 333.40 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide is sourced from PubChem (CID 114808147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).