methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate

C20H20N2O5S — CID 93095175

IUPACmethyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)/C=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20N2O5S/c1-25-16-10-8-13(12-17(16)26-2)9-11-18(23)22-20(28)21-15-7-5-4-6-14(15)19(24)27-3/h4-12H,1-3H3,(H2,21,22,23,28)/b11-9-
InChIKeyKNKIMAAQFIOBGD-LUAWRHEFSA-N
MW400.46 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate

methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate (PubChem CID 93095175) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
PubChem CID93095175
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=S)NC(=O)/C=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20N2O5S/c1-25-16-10-8-13(12-17(16)26-2)9-11-18(23)22-20(28)21-15-7-5-4-6-14(15)19(24)27-3/h4-12H,1-3H3,(H2,21,22,23,28)/b11-9-
InChIKeyKNKIMAAQFIOBGD-LUAWRHEFSA-N
XLogP3.02
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935268
3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933224
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 6234822
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6240014
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
(E)-3-(3,4-dimethoxyphenyl)-N-[(3-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 6234551
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate (CID 93095175) is methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate is COC(=O)c1ccccc1NC(=S)NC(=O)/C=C\c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The InChIKey is KNKIMAAQFIOBGD-LUAWRHEFSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-25-16-10-8-13(12-17(16)26-2)9-11-18(23)22-20(28)21-15-7-5-4-6-14(15)19(24)27-3/h4-12H,1-3H3,(H2,21,22,23,28)/b11-9-.
What are the key properties of methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate has a molecular weight of 400.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 93095175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).