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

C13H15FN2O2S — CID 82016133

IUPACN-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(F)cc2C(N)=S)O1
InChIInChI=1S/C13H15FN2O2S/c1-7-2-5-11(18-7)13(17)16-10-4-3-8(14)6-9(10)12(15)19/h3-4,6-7,11H,2,5H2,1H3,(H2,15,19)(H,16,17)
InChIKeyKUGPKZWXRDTQKI-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.97
Rot. Bonds3

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

N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide (PubChem CID 82016133) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide
PubChem CID82016133
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC NameN-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(F)cc2C(N)=S)O1
InChIInChI=1S/C13H15FN2O2S/c1-7-2-5-11(18-7)13(17)16-10-4-3-8(14)6-9(10)12(15)19/h3-4,6-7,11H,2,5H2,1H3,(H2,15,19)(H,16,17)
InChIKeyKUGPKZWXRDTQKI-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
N-(4-amino-2-fluorophenyl)-5-methyloxolane-2-carboxamide
CID 81324107
N-(2-carbamothioyl-4-fluorophenyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 82016441
5-[(4-fluoro-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687633
(2R,5S)-5-[(4-fluoro-2-methoxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945091
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-methyloxolane-2-carboxamide
CID 81330154
N-(2-bromo-4-methylphenyl)-5-methyloxolane-2-carboxamide
CID 81004083
N-(2-carbamothioyl-4-fluorophenyl)-3,3,3-trifluoropropanamide
CID 82015332
5-fluoro-2-[(4-methylcyclohexyl)amino]benzenecarbothioamide
CID 63673517
N-(2-carbamothioyl-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 82683463
[(5-methyloxolane-2-carbonyl)amino]thiourea
CID 81327300
N-(2-carbamothioyl-4-fluorophenyl)-5-methylfuran-2-carboxamide
CID 82016661

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide?
The IUPAC name of N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide (CID 82016133) is N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)Nc2ccc(F)cc2C(N)=S)O1.
What is the InChIKey of N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide?
The InChIKey is KUGPKZWXRDTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c1-7-2-5-11(18-7)13(17)16-10-4-3-8(14)6-9(10)12(15)19/h3-4,6-7,11H,2,5H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide?
N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-4-fluorophenyl)-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 82016133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).