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

C9H13F3N2OS2 — CID 114187687

IUPAC1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCSC(F)(F)F)CCC1
InChIInChI=1S/C9H13F3N2OS2/c10-9(11,12)17-5-4-14-7(15)8(6(13)16)2-1-3-8/h1-5H2,(H2,13,16)(H,14,15)
InChIKeyQQHRQOSMTDQHRP-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.81
Rot. Bonds5

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

1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide (PubChem CID 114187687) has the molecular formula C9H13F3N2OS2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
PubChem CID114187687
Molecular FormulaC9H13F3N2OS2
Molecular Weight286.34 g/mol
Exact Mass286.04
IUPAC Name1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCSC(F)(F)F)CCC1
InChIInChI=1S/C9H13F3N2OS2/c10-9(11,12)17-5-4-14-7(15)8(6(13)16)2-1-3-8/h1-5H2,(H2,13,16)(H,14,15)
InChIKeyQQHRQOSMTDQHRP-UHFFFAOYSA-N
XLogP1.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.81
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]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide (CID 114187687) is 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide is NC(=S)C1(C(=O)NCCSC(F)(F)F)CCC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is QQHRQOSMTDQHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS2/c10-9(11,12)17-5-4-14-7(15)8(6(13)16)2-1-3-8/h1-5H2,(H2,13,16)(H,14,15).
What are the key properties of 1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 286.34 g/mol, XLogP of 1.81, 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]cyclobutane-1-carboxamide is sourced from PubChem (CID 114187687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).