1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide

C13H16F2N2O2S2 — CID 61124069

IUPAC1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cc(F)ccc2F)CCCCC1
InChIInChI=1S/C13H16F2N2O2S2/c14-9-4-5-10(15)11(8-9)21(18,19)17-13(12(16)20)6-2-1-3-7-13/h4-5,8,17H,1-3,6-7H2,(H2,16,20)
InChIKeySOKDIVXWNNSTRG-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.23
Rot. Bonds4

About 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide

1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 61124069) has the molecular formula C13H16F2N2O2S2 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID61124069
Molecular FormulaC13H16F2N2O2S2
Molecular Weight334.41 g/mol
Exact Mass334.06
IUPAC Name1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)c2cc(F)ccc2F)CCCCC1
InChIInChI=1S/C13H16F2N2O2S2/c14-9-4-5-10(15)11(8-9)21(18,19)17-13(12(16)20)6-2-1-3-7-13/h4-5,8,17H,1-3,6-7H2,(H2,16,20)
InChIKeySOKDIVXWNNSTRG-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.23
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-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide (CID 61124069) is 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)c2cc(F)ccc2F)CCCCC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is SOKDIVXWNNSTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S2/c14-9-4-5-10(15)11(8-9)21(18,19)17-13(12(16)20)6-2-1-3-7-13/h4-5,8,17H,1-3,6-7H2,(H2,16,20).
What are the key properties of 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide?
1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 334.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 61124069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).