1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide

C9H16F2N2O2S2 — CID 61125071

IUPAC1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C(F)F)CCCCCC1
InChIInChI=1S/C9H16F2N2O2S2/c10-8(11)17(14,15)13-9(7(12)16)5-3-1-2-4-6-9/h8,13H,1-6H2,(H2,12,16)
InChIKeyWAYJLQHWNRDSCS-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.51
Rot. Bonds4

About 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide

1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 61125071) has the molecular formula C9H16F2N2O2S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID61125071
Molecular FormulaC9H16F2N2O2S2
Molecular Weight286.37 g/mol
Exact Mass286.06
IUPAC Name1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)C(F)F)CCCCCC1
InChIInChI=1S/C9H16F2N2O2S2/c10-8(11)17(14,15)13-9(7(12)16)5-3-1-2-4-6-9/h8,13H,1-6H2,(H2,12,16)
InChIKeyWAYJLQHWNRDSCS-UHFFFAOYSA-N
XLogP1.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.51
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

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)cyclohexane-1-carbothioamide
CID 61122077
1-(Difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123579
1-(Difluoromethylsulfonylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61125069
1-(4,4,4-Trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
CID 83047649
1-(4,4,4-Trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
CID 83058633
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-(2,2,2-Trifluoroethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 114808159
1-(Tert-butylsulfonylamino)cycloheptane-1-carbothioamide
CID 55233816

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide (CID 61125071) is 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)C(F)F)CCCCCC1.
What is the InChIKey of 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is WAYJLQHWNRDSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S2/c10-8(11)17(14,15)13-9(7(12)16)5-3-1-2-4-6-9/h8,13H,1-6H2,(H2,12,16).
What are the key properties of 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide?
1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 286.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61125071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).