1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide

C11H17F3N2OS2 — CID 106428807

IUPAC1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C11H17F3N2OS2/c12-11(13,14)19-7-6-16-9(17)10(8(15)18)4-2-1-3-5-10/h1-7H2,(H2,15,18)(H,16,17)
InChIKeySVUNVYPHSUWNSB-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.59
Rot. Bonds5

About 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide

1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 106428807) has the molecular formula C11H17F3N2OS2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
PubChem CID106428807
Molecular FormulaC11H17F3N2OS2
Molecular Weight314.40 g/mol
Exact Mass314.07
IUPAC Name1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C11H17F3N2OS2/c12-11(13,14)19-7-6-16-9(17)10(8(15)18)4-2-1-3-5-10/h1-7H2,(H2,15,18)(H,16,17)
InChIKeySVUNVYPHSUWNSB-UHFFFAOYSA-N
XLogP2.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide (CID 106428807) is 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide is NC(=S)C1(C(=O)NCCSC(F)(F)F)CCCCC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is SVUNVYPHSUWNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS2/c12-11(13,14)19-7-6-16-9(17)10(8(15)18)4-2-1-3-5-10/h1-7H2,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide?
1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 314.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 106428807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).