methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate

C19H18N2O4S — CID 1040452

IUPACmethyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18N2O4S/c1-24-16-10-3-13(4-11-16)5-12-17(22)21-19(26)20-15-8-6-14(7-9-15)18(23)25-2/h3-12H,1-2H3,(H2,20,21,22,26)/b12-5+
InChIKeyYTCWAQBDBPWQHO-LFYBBSHMSA-N
MW370.43 g/mol
LogP3.01
Rot. Bonds5

About methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate

methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate (PubChem CID 1040452) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
PubChem CID1040452
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C19H18N2O4S/c1-24-16-10-3-13(4-11-16)5-12-17(22)21-19(26)20-15-8-6-14(7-9-15)18(23)25-2/h3-12H,1-2H3,(H2,20,21,22,26)/b12-5+
InChIKeyYTCWAQBDBPWQHO-LFYBBSHMSA-N
XLogP3.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate (CID 1040452) is methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The InChIKey is YTCWAQBDBPWQHO-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-24-16-10-3-13(4-11-16)5-12-17(22)21-19(26)20-15-8-6-14(7-9-15)18(23)25-2/h3-12H,1-2H3,(H2,20,21,22,26)/b12-5+.
What are the key properties of methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 1040452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).