propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate

C20H20N2O3S — CID 2905781

IUPACpropyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-14-25-19(24)16-9-11-17(12-10-16)21-20(26)22-18(23)13-8-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H2,21,22,23,26)
InChIKeyXHEPHFURXLUQCI-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.78
Rot. Bonds6

About propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate

propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate (PubChem CID 2905781) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
PubChem CID2905781
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Namepropyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-14-25-19(24)16-9-11-17(12-10-16)21-20(26)22-18(23)13-8-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H2,21,22,23,26)
InChIKeyXHEPHFURXLUQCI-UHFFFAOYSA-N
XLogP3.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.78
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-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate
CID 71833542
propyl 4-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 6380758
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate?
The IUPAC name of propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate (CID 2905781) is propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate.
What is the SMILES notation for propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate?
The canonical SMILES for propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate?
The InChIKey is XHEPHFURXLUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-14-25-19(24)16-9-11-17(12-10-16)21-20(26)22-18(23)13-8-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H2,21,22,23,26).
What are the key properties of propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate?
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate has a molecular weight of 368.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate is sourced from PubChem (CID 2905781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).