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

C19H18N2O3S — CID 1367317

IUPACmethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-3-5-14(6-4-13)7-12-17(22)21-19(25)20-16-10-8-15(9-11-16)18(23)24-2/h3-12H,1-2H3,(H2,20,21,22,25)/b12-7+
InChIKeyCIZNUBBHXNPPOF-KPKJPENVSA-N
MW354.43 g/mol
LogP3.31
Rot. Bonds4

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

methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate (PubChem CID 1367317) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
PubChem CID1367317
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C19H18N2O3S/c1-13-3-5-14(6-4-13)7-12-17(22)21-19(25)20-16-10-8-15(9-11-16)18(23)24-2/h3-12H,1-2H3,(H2,20,21,22,25)/b12-7+
InChIKeyCIZNUBBHXNPPOF-KPKJPENVSA-N
XLogP3.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.31
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-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
2-(diethylamino)ethyl 4-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzoate
CID 71833542
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)carbamothioyl]prop-2-enamide
CID 6308317
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
3-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)carbamothioyl]prop-2-enamide
CID 4947645
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate (CID 1367317) is methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
The InChIKey is CIZNUBBHXNPPOF-KPKJPENVSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-3-5-14(6-4-13)7-12-17(22)21-19(25)20-16-10-8-15(9-11-16)18(23)24-2/h3-12H,1-2H3,(H2,20,21,22,25)/b12-7+.
What are the key properties of methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate?
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate has a molecular weight of 354.43 g/mol, XLogP of 3.31, 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-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 1367317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).