[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate

C16H15NO3S — CID 78864401

IUPAC[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate
SMILESCNC(=O)c1cccc(OC(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C16H15NO3S/c1-17-15(18)12-4-3-5-13(10-12)20-16(19)11-6-8-14(21-2)9-7-11/h3-10H,1-2H3,(H,17,18)
InChIKeyIHWKTZDKJBYKGY-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.99
Rot. Bonds4

About [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate

[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate (PubChem CID 78864401) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate
PubChem CID78864401
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate
SMILESCNC(=O)c1cccc(OC(=O)c2ccc(SC)cc2)c1
InChIInChI=1S/C16H15NO3S/c1-17-15(18)12-4-3-5-13(10-12)20-16(19)11-6-8-14(21-2)9-7-11/h3-10H,1-2H3,(H,17,18)
InChIKeyIHWKTZDKJBYKGY-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylsulfanylbenzoyl)oxyphenyl] 4-methylsulfanylbenzoate
CID 132510900
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(methylcarbamoyl)phenyl] 2-(diaminomethylideneamino)benzoate
CID 174530280
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
benzoyl 4-methylsulfanylbenzoate
CID 88817046
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021
(7-fluoro-8-hydroxynaphthalen-2-yl) 4-methylsulfanylbenzoate
CID 169489337
N-methyl-3-(2-methylphenoxy)benzamide
CID 143860787

Frequently Asked Questions

What is the IUPAC name of [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate?
The IUPAC name of [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate (CID 78864401) is [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate is CNC(=O)c1cccc(OC(=O)c2ccc(SC)cc2)c1.
What is the InChIKey of [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate?
The InChIKey is IHWKTZDKJBYKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-17-15(18)12-4-3-5-13(10-12)20-16(19)11-6-8-14(21-2)9-7-11/h3-10H,1-2H3,(H,17,18).
What are the key properties of [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate?
[3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate has a molecular weight of 301.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylcarbamoyl)phenyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 78864401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).