1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide

C12H19F3N2OS — CID 115519826

IUPAC1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCCCC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C12H19F3N2OS/c1-8-6-11(7-8,9(16)19)10(18)17-5-3-2-4-12(13,14)15/h8H,2-7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyTYHHCOAWNQIEKI-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.54
Rot. Bonds6

About 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide (PubChem CID 115519826) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide
PubChem CID115519826
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCCCC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C12H19F3N2OS/c1-8-6-11(7-8,9(16)19)10(18)17-5-3-2-4-12(13,14)15/h8H,2-7H2,1H3,(H2,16,19)(H,17,18)
InChIKeyTYHHCOAWNQIEKI-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.54
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-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide (CID 115519826) is 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide is CC1CC(C(=O)NCCCCC(F)(F)F)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide?
The InChIKey is TYHHCOAWNQIEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c1-8-6-11(7-8,9(16)19)10(18)17-5-3-2-4-12(13,14)15/h8H,2-7H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide has a molecular weight of 296.36 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115519826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).