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

C10H18F3N3O2S2 — CID 114808159

IUPAC1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCCC1
InChIInChI=1S/C10H18F3N3O2S2/c11-10(12,13)7-15-20(17,18)16-9(8(14)19)5-3-1-2-4-6-9/h15-16H,1-7H2,(H2,14,19)
InChIKeyHSXQJSJTFCROHA-UHFFFAOYSA-N
MW333.40 g/mol
LogP1.35
Rot. Bonds5

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

1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide (PubChem CID 114808159) has the molecular formula C10H18F3N3O2S2 and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide
PubChem CID114808159
Molecular FormulaC10H18F3N3O2S2
Molecular Weight333.40 g/mol
Exact Mass333.08
IUPAC Name1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCCC1
InChIInChI=1S/C10H18F3N3O2S2/c11-10(12,13)7-15-20(17,18)16-9(8(14)19)5-3-1-2-4-6-9/h15-16H,1-7H2,(H2,14,19)
InChIKeyHSXQJSJTFCROHA-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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)cycloheptyl]-1,1-difluoromethanesulfonamide
CID 28940670
N-[(1-aminocycloheptyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 43598303
N-[(1-aminocycloheptyl)methyl]-1,1-difluoromethanesulfonamide
CID 43598317
1-(Difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
CID 61125071
1-(4,4,4-Trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
CID 83047649
N-[(1-aminocycloheptyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83059572
N-[1-(aminomethyl)cycloheptyl]-4,4,4-trifluorobutane-1-sulfonamide
CID 83067938
1-(aminomethyl)-N-(2,2,2-trifluoroethylsulfamoyl)cycloheptan-1-amine
CID 114803358
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-(2,2,2-Trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808193

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide (CID 114808159) is 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)NCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide?
The InChIKey is HSXQJSJTFCROHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S2/c11-10(12,13)7-15-20(17,18)16-9(8(14)19)5-3-1-2-4-6-9/h15-16H,1-7H2,(H2,14,19).
What are the key properties of 1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide?
1-(2,2,2-trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide has a molecular weight of 333.40 g/mol, XLogP of 1.35, 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)cycloheptane-1-carbothioamide is sourced from PubChem (CID 114808159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).