(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate

C18H15NO5S — CID 153234236

IUPAC(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate
SMILESNC(=S)c1ccc(OC(=O)c2ccccc2OC(=O)CCC=O)cc1
InChIInChI=1S/C18H15NO5S/c19-17(25)12-7-9-13(10-8-12)23-18(22)14-4-1-2-5-15(14)24-16(21)6-3-11-20/h1-2,4-5,7-11H,3,6H2,(H2,19,25)
InChIKeySHAUCOOCOZKZGV-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.42
Rot. Bonds7

About (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate

(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate (PubChem CID 153234236) has the molecular formula C18H15NO5S and a molecular weight of 357.39 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate
PubChem CID153234236
Molecular FormulaC18H15NO5S
Molecular Weight357.39 g/mol
Exact Mass357.07
IUPAC Name(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate
SMILESNC(=S)c1ccc(OC(=O)c2ccccc2OC(=O)CCC=O)cc1
InChIInChI=1S/C18H15NO5S/c19-17(25)12-7-9-13(10-8-12)23-18(22)14-4-1-2-5-15(14)24-16(21)6-3-11-20/h1-2,4-5,7-11H,3,6H2,(H2,19,25)
InChIKeySHAUCOOCOZKZGV-UHFFFAOYSA-N
XLogP2.42
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-carbamothioylphenyl) 4-O-[2-[3-nitrooxy-2,2-bis(nitrooxymethyl)propoxy]carbonylphenyl] butanedioate
CID 90323330
phenyl 2-butanoyloxybenzoate
CID 174960462
bis(2-carbamoylphenyl) propanedioate;but-2-ene
CID 162215150
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
[12-(4-carbamothioylphenoxy)-12-oxododecyl]-triphenylphosphanium
CID 102514686
phenyl 2-(2-oxoethoxy)benzoate
CID 54027293
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546
(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
CID 90323403
(2-carbamoylphenyl) 4-(methylamino)butanoate
CID 175602268
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352
(Z)-[2-(4-carbamothioylphenoxy)carbonyloxybenzoyl]oxymethoxyimino-oxido-pyrrolidin-1-ylazanium
CID 90323348

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate?
The IUPAC name of (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate (CID 153234236) is (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate.
What is the SMILES notation for (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate?
The canonical SMILES for (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate is NC(=S)c1ccc(OC(=O)c2ccccc2OC(=O)CCC=O)cc1.
What is the InChIKey of (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate?
The InChIKey is SHAUCOOCOZKZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S/c19-17(25)12-7-9-13(10-8-12)23-18(22)14-4-1-2-5-15(14)24-16(21)6-3-11-20/h1-2,4-5,7-11H,3,6H2,(H2,19,25).
What are the key properties of (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate?
(4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate has a molecular weight of 357.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 2-(4-oxobutanoyloxy)benzoate is sourced from PubChem (CID 153234236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).