1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide

C11H17F3N2OS — CID 115519802

IUPAC1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCCC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C11H17F3N2OS/c1-7-5-10(6-7,8(15)18)9(17)16-4-2-3-11(12,13)14/h7H,2-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyGHEJXOUWOWMQCE-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.15
Rot. Bonds5

About 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide

1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide (PubChem CID 115519802) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
PubChem CID115519802
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC Name1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCCC(F)(F)F)(C(N)=S)C1
InChIInChI=1S/C11H17F3N2OS/c1-7-5-10(6-7,8(15)18)9(17)16-4-2-3-11(12,13)14/h7H,2-6H2,1H3,(H2,15,18)(H,16,17)
InChIKeyGHEJXOUWOWMQCE-UHFFFAOYSA-N
XLogP2.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.15
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-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide (CID 115519802) is 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide is CC1CC(C(=O)NCCCC(F)(F)F)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
The InChIKey is GHEJXOUWOWMQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-7-5-10(6-7,8(15)18)9(17)16-4-2-3-11(12,13)14/h7H,2-6H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide?
1-carbamothioyl-3-methyl-N-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide has a molecular weight of 282.33 g/mol, XLogP of 2.15, 5 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-(4,4,4-trifluorobutyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 115519802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).