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

C11H20F3N3O2S2 — CID 114808193

IUPAC1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C11H20F3N3O2S2/c12-11(13,14)8-16-21(18,19)17-10(9(15)20)6-4-2-1-3-5-7-10/h16-17H,1-8H2,(H2,15,20)
InChIKeyMYNOCLHMHKRJOO-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.74
Rot. Bonds5

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

1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide (PubChem CID 114808193) has the molecular formula C11H20F3N3O2S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide
PubChem CID114808193
Molecular FormulaC11H20F3N3O2S2
Molecular Weight347.43 g/mol
Exact Mass347.09
IUPAC Name1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCCCC1
InChIInChI=1S/C11H20F3N3O2S2/c12-11(13,14)8-16-21(18,19)17-10(9(15)20)6-4-2-1-3-5-7-10/h16-17H,1-8H2,(H2,15,20)
InChIKeyMYNOCLHMHKRJOO-UHFFFAOYSA-N
XLogP1.74
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.74
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)cyclooctyl]-1,1-difluoromethanesulfonamide
CID 28940620
1-(Difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123579
N-[1-(aminomethyl)cyclooctyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83047749
1-(aminomethyl)-N-(2,2,2-trifluoroethylsulfamoyl)cyclooctan-1-amine
CID 114803352
1-(2,2,2-Trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808141
4-Ethyl-1-(2,2,2-trifluoroethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 114808153
1-(2,2,2-Trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 114808159
2-Cyclohexyl-2-(2,2,2-trifluoroethylsulfamoylamino)ethanethioamide
CID 114808182
1-(Ethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 113637082
1-(Methylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808194
1-(Propylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808195
1-(Propan-2-ylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808196

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide (CID 114808193) is 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCCCC1.
What is the InChIKey of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide?
The InChIKey is MYNOCLHMHKRJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2S2/c12-11(13,14)8-16-21(18,19)17-10(9(15)20)6-4-2-1-3-5-7-10/h16-17H,1-8H2,(H2,15,20).
What are the key properties of 1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide?
1-(2,2,2-trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide has a molecular weight of 347.43 g/mol, XLogP of 1.74, 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)cyclooctane-1-carbothioamide is sourced from PubChem (CID 114808193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).