1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide

C10H15F3N2OS — CID 115519794

IUPAC1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCCC(F)(F)F)CCC1
InChIInChI=1S/C10H15F3N2OS/c11-10(12,13)5-2-6-15-8(16)9(7(14)17)3-1-4-9/h1-6H2,(H2,14,17)(H,15,16)
InChIKeyIDYHMDLKNDIJHW-UHFFFAOYSA-N
MW268.30 g/mol
LogP1.90
Rot. Bonds5

About 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide (PubChem CID 115519794) has the molecular formula C10H15F3N2OS and a molecular weight of 268.30 g/mol. Its IUPAC name is 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
PubChem CID115519794
Molecular FormulaC10H15F3N2OS
Molecular Weight268.30 g/mol
Exact Mass268.09
IUPAC Name1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCCCC(F)(F)F)CCC1
InChIInChI=1S/C10H15F3N2OS/c11-10(12,13)5-2-6-15-8(16)9(7(14)17)3-1-4-9/h1-6H2,(H2,14,17)(H,15,16)
InChIKeyIDYHMDLKNDIJHW-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide (CID 115519794) is 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide is NC(=S)C1(C(=O)NCCCC(F)(F)F)CCC1.
What is the InChIKey of 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
The InChIKey is IDYHMDLKNDIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2OS/c11-10(12,13)5-2-6-15-8(16)9(7(14)17)3-1-4-9/h1-6H2,(H2,14,17)(H,15,16).
What are the key properties of 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide has a molecular weight of 268.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115519794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).