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

C19H18N2O4S — CID 6151796

IUPACmethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C19H18N2O4S/c1-24-16-6-4-3-5-13(16)9-12-17(22)21-19(26)20-15-10-7-14(8-11-15)18(23)25-2/h3-12H,1-2H3,(H2,20,21,22,26)/b12-9+
InChIKeyVDTJBIXJHMEULY-FMIVXFBMSA-N
MW370.43 g/mol
LogP3.01
Rot. Bonds5

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

methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate (PubChem CID 6151796) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
PubChem CID6151796
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C19H18N2O4S/c1-24-16-6-4-3-5-13(16)9-12-17(22)21-19(26)20-15-10-7-14(8-11-15)18(23)25-2/h3-12H,1-2H3,(H2,20,21,22,26)/b12-9+
InChIKeyVDTJBIXJHMEULY-FMIVXFBMSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235242
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17205311
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54788248
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate (CID 6151796) is methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The InChIKey is VDTJBIXJHMEULY-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-24-16-6-4-3-5-13(16)9-12-17(22)21-19(26)20-15-10-7-14(8-11-15)18(23)25-2/h3-12H,1-2H3,(H2,20,21,22,26)/b12-9+.
What are the key properties of methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
methyl 4-[[(E)-3-(2-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-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 6151796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).