1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide

C12H21F3N2O2S2 — CID 83047649

IUPAC1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H21F3N2O2S2/c13-12(14,15)8-5-9-21(18,19)17-11(10(16)20)6-3-1-2-4-7-11/h17H,1-9H2,(H2,16,20)
InChIKeyBTNUFCFQCUYTLT-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.63
Rot. Bonds6

About 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide

1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 83047649) has the molecular formula C12H21F3N2O2S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID83047649
Molecular FormulaC12H21F3N2O2S2
Molecular Weight346.44 g/mol
Exact Mass346.10
IUPAC Name1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1
InChIInChI=1S/C12H21F3N2O2S2/c13-12(14,15)8-5-9-21(18,19)17-11(10(16)20)6-3-1-2-4-7-11/h17H,1-9H2,(H2,16,20)
InChIKeyBTNUFCFQCUYTLT-UHFFFAOYSA-N
XLogP2.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide (CID 83047649) is 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCCC1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is BTNUFCFQCUYTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S2/c13-12(14,15)8-5-9-21(18,19)17-11(10(16)20)6-3-1-2-4-7-11/h17H,1-9H2,(H2,16,20).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide?
1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 346.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 83047649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).