(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate

C19H20N2O4S — CID 90323436

IUPAC(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(O)c1
InChIInChI=1S/C19H20N2O4S/c1-2-3-4-17(23)21-13-7-10-15(16(22)11-13)19(24)25-14-8-5-12(6-9-14)18(20)26/h5-11,22H,2-4H2,1H3,(H2,20,26)(H,21,23)
InChIKeyLOCZLKCHCRQMNJ-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.37
Rot. Bonds7

About (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate

(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate (PubChem CID 90323436) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate.

Molecular Properties

Compound Name(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate
PubChem CID90323436
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate
SMILESCCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(O)c1
InChIInChI=1S/C19H20N2O4S/c1-2-3-4-17(23)21-13-7-10-15(16(22)11-13)19(24)25-14-8-5-12(6-9-14)18(20)26/h5-11,22H,2-4H2,1H3,(H2,20,26)(H,21,23)
InChIKeyLOCZLKCHCRQMNJ-UHFFFAOYSA-N
XLogP3.37
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
CID 90323403
(4-carbamothioylphenyl) 2-(4-nitrooxybutanoyloxy)-4-(pentanoylamino)benzoate
CID 90323546
(4-carbamothioylphenyl) 4-(4-nitrooxybutanoylamino)-2-(4-nitrooxybutanoyloxy)benzoate
CID 144534553
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
butyl 4-(decanoylamino)benzoate
CID 3404776
N-(3-carbamothioylphenyl)-4-propoxybutanamide
CID 43248092
ethyl 4-acetamido-2-hydroxybenzoate
CID 11665741
N-[4-[(Z)-but-2-en-2-yl]phenyl]pentanamide;ethane
CID 143185274
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700

Frequently Asked Questions

What is the IUPAC name of (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate?
The IUPAC name of (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate (CID 90323436) is (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate.
What is the SMILES notation for (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate?
The canonical SMILES for (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate is CCCCC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=S)cc2)c(O)c1.
What is the InChIKey of (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate?
The InChIKey is LOCZLKCHCRQMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-2-3-4-17(23)21-13-7-10-15(16(22)11-13)19(24)25-14-8-5-12(6-9-14)18(20)26/h5-11,22H,2-4H2,1H3,(H2,20,26)(H,21,23).
What are the key properties of (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate?
(4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate has a molecular weight of 372.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamothioylphenyl) 2-hydroxy-4-(pentanoylamino)benzoate is sourced from PubChem (CID 90323436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).