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

C11H19F3N2O2S2 — CID 83058633

IUPAC1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H19F3N2O2S2/c12-11(13,14)7-4-8-20(17,18)16-10(9(15)19)5-2-1-3-6-10/h16H,1-8H2,(H2,15,19)
InChIKeyRNHWCNVWAJPAQN-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.24
Rot. Bonds6

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

1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide (PubChem CID 83058633) has the molecular formula C11H19F3N2O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
PubChem CID83058633
Molecular FormulaC11H19F3N2O2S2
Molecular Weight332.41 g/mol
Exact Mass332.08
IUPAC Name1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H19F3N2O2S2/c12-11(13,14)7-4-8-20(17,18)16-10(9(15)19)5-2-1-3-6-10/h16H,1-8H2,(H2,15,19)
InChIKeyRNHWCNVWAJPAQN-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.24
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)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide (CID 83058633) is 1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)CCCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide?
The InChIKey is RNHWCNVWAJPAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S2/c12-11(13,14)7-4-8-20(17,18)16-10(9(15)19)5-2-1-3-6-10/h16H,1-8H2,(H2,15,19).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide?
1-(4,4,4-trifluorobutylsulfonylamino)cyclohexane-1-carbothioamide has a molecular weight of 332.41 g/mol, XLogP of 2.24, 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)cyclohexane-1-carbothioamide is sourced from PubChem (CID 83058633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).