2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid

C18H16N2O4S — CID 4772753

IUPAC2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-13-9-6-12(7-10-13)8-11-16(21)20-18(25)19-15-5-3-2-4-14(15)17(22)23/h2-11H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyKYGVUCPLNREEHE-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.92
Rot. Bonds5

About 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid

2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid (PubChem CID 4772753) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
PubChem CID4772753
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-13-9-6-12(7-10-13)8-11-16(21)20-18(25)19-15-5-3-2-4-14(15)17(22)23/h2-11H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyKYGVUCPLNREEHE-UHFFFAOYSA-N
XLogP2.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
(E)-3-(4-methoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234009
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
(E)-3-(4-methoxyphenyl)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234600
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-3-(4-methoxyphenyl)-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17074370
1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468679
(E)-N-(2-benzoylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 99996652
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458
(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid (CID 4772753) is 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid is COc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
The InChIKey is KYGVUCPLNREEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-13-9-6-12(7-10-13)8-11-16(21)20-18(25)19-15-5-3-2-4-14(15)17(22)23/h2-11H,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid?
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 4772753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).