1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide

C13H15FN2O2S — CID 80591492

IUPAC1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
SMILESCOc1ccc(F)c(NC(=O)C2(C(N)=S)CCC2)c1
InChIInChI=1S/C13H15FN2O2S/c1-18-8-3-4-9(14)10(7-8)16-12(17)13(11(15)19)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyLYHKGOWXNBEWAW-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.23
Rot. Bonds4

About 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide

1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide (PubChem CID 80591492) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
PubChem CID80591492
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
SMILESCOc1ccc(F)c(NC(=O)C2(C(N)=S)CCC2)c1
InChIInChI=1S/C13H15FN2O2S/c1-18-8-3-4-9(14)10(7-8)16-12(17)13(11(15)19)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyLYHKGOWXNBEWAW-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
CID 80599519
1-carbamothioyl-N-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxamide
CID 80589467
1-(aminomethyl)-N-(2-fluoro-5-methoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119788911
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586162
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
N-(2-fluoro-5-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596684
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methoxy-2-methylphenyl)cyclobutane-1-carboxamide
CID 80597046
N-(2-fluoro-5-methylphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919645
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 82801520
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide (CID 80591492) is 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide is COc1ccc(F)c(NC(=O)C2(C(N)=S)CCC2)c1.
What is the InChIKey of 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide?
The InChIKey is LYHKGOWXNBEWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-18-8-3-4-9(14)10(7-8)16-12(17)13(11(15)19)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80591492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).