N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide

C13H15FN2O2S — CID 114825640

IUPACN-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(C(N)=S)cc2F)CO1
InChIInChI=1S/C13H15FN2O2S/c1-7-4-9(6-18-7)13(17)16-11-3-2-8(12(15)19)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyJZUAUHVJESYDSJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.82
Rot. Bonds3

About N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide

N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide (PubChem CID 114825640) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide
PubChem CID114825640
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC NameN-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(C(N)=S)cc2F)CO1
InChIInChI=1S/C13H15FN2O2S/c1-7-4-9(6-18-7)13(17)16-11-3-2-8(12(15)19)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H2,15,19)(H,16,17)
InChIKeyJZUAUHVJESYDSJ-UHFFFAOYSA-N
XLogP1.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.82
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

N-(5-bromo-2-carbamothioylphenyl)-5-methyloxolane-3-carboxamide
CID 107798769
N-[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 107809867
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanone
CID 114824695
N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114827088
5-methyl-2-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824330
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]-5-methyloxolane-3-carboxamide
CID 114824152
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-5-methyloxolane-3-carboxamide
CID 114827094
N-(4-carbamothioyl-2-fluorophenyl)-2-cyclobutylacetamide
CID 103163742
N-(4-carbamothioyl-2-chlorophenyl)-4-methylcyclohexane-1-carboxamide
CID 107808533
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide?
The IUPAC name of N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide (CID 114825640) is N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide is CC1CC(C(=O)Nc2ccc(C(N)=S)cc2F)CO1.
What is the InChIKey of N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide?
The InChIKey is JZUAUHVJESYDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-7-4-9(6-18-7)13(17)16-11-3-2-8(12(15)19)5-10(11)14/h2-3,5,7,9H,4,6H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide?
N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-2-fluorophenyl)-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114825640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).