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

C18H16N2O3S — CID 826517

IUPACmethyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-17(22)14-8-10-15(11-9-14)19-18(24)20-16(21)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H2,19,20,21,24)/b12-7+
InChIKeyZHXGIKRMSKJFIO-KPKJPENVSA-N
MW340.40 g/mol
LogP3.00
Rot. Bonds4

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

methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate (PubChem CID 826517) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
PubChem CID826517
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-17(22)14-8-10-15(11-9-14)19-18(24)20-16(21)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H2,19,20,21,24)/b12-7+
InChIKeyZHXGIKRMSKJFIO-KPKJPENVSA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate (CID 826517) is methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate?
The InChIKey is ZHXGIKRMSKJFIO-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-17(22)14-8-10-15(11-9-14)19-18(24)20-16(21)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H2,19,20,21,24)/b12-7+.
What are the key properties of methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate?
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 826517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).