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

C14H17FN2OS — CID 80589247

IUPAC1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=S)CCC1)c1cccc(F)c1
InChIInChI=1S/C14H17FN2OS/c1-2-17(11-6-3-5-10(15)9-11)13(18)14(12(16)19)7-4-8-14/h3,5-6,9H,2,4,7-8H2,1H3,(H2,16,19)
InChIKeyCOTSTSKNSUVHNY-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.63
Rot. Bonds4

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

1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 80589247) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID80589247
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide
SMILESCCN(C(=O)C1(C(N)=S)CCC1)c1cccc(F)c1
InChIInChI=1S/C14H17FN2OS/c1-2-17(11-6-3-5-10(15)9-11)13(18)14(12(16)19)7-4-8-14/h3,5-6,9H,2,4,7-8H2,1H3,(H2,16,19)
InChIKeyCOTSTSKNSUVHNY-UHFFFAOYSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 80589160
1-carbamothioyl-N-ethyl-N-(3-hydroxyphenyl)cyclopentane-1-carboxamide
CID 107735352
1-carbamothioyl-N-[(3-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80592624
1-carbamothioyl-N-ethyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 106935854
2-[1-(aminomethyl)cyclohexyl]-N-ethyl-N-(3-fluorophenyl)acetamide
CID 104678073
1-N'-ethyl-1-N-(3-fluorophenyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108983655
1-carbamothioyl-N-ethyl-N-(5-hydroxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 107735318
(3R)-N-ethyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 81140928
1-carbamothioyl-N-ethyl-N-(5-hydroxy-2-methylphenyl)cyclopropane-1-carboxamide
CID 107735320
N-ethyl-N-(3-methylphenyl)-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972125
N-ethyl-N-(3-fluorophenyl)-3-sulfanylpropanamide
CID 107027159
N-ethyl-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 55149318

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide (CID 80589247) is 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide is CCN(C(=O)C1(C(N)=S)CCC1)c1cccc(F)c1.
What is the InChIKey of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is COTSTSKNSUVHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-2-17(11-6-3-5-10(15)9-11)13(18)14(12(16)19)7-4-8-14/h3,5-6,9H,2,4,7-8H2,1H3,(H2,16,19).
What are the key properties of 1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 2.63, 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)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).