1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide

C15H19FN2OS — CID 80589160

IUPAC1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=S)CC(C)C1)c1cccc(F)c1
InChIInChI=1S/C15H19FN2OS/c1-3-18(12-6-4-5-11(16)7-12)14(19)15(13(17)20)8-10(2)9-15/h4-7,10H,3,8-9H2,1-2H3,(H2,17,20)
InChIKeyVNNUVPFLMJOPHT-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.88
Rot. Bonds4

About 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80589160) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80589160
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=S)CC(C)C1)c1cccc(F)c1
InChIInChI=1S/C15H19FN2OS/c1-3-18(12-6-4-5-11(16)7-12)14(19)15(13(17)20)8-10(2)9-15/h4-7,10H,3,8-9H2,1-2H3,(H2,17,20)
InChIKeyVNNUVPFLMJOPHT-UHFFFAOYSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide (CID 80589160) is 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide is CCN(C(=O)C1(C(N)=S)CC(C)C1)c1cccc(F)c1.
What is the InChIKey of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is VNNUVPFLMJOPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-3-18(12-6-4-5-11(16)7-12)14(19)15(13(17)20)8-10(2)9-15/h4-7,10H,3,8-9H2,1-2H3,(H2,17,20).
What are the key properties of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 294.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80589160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).