methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate

C19H20N2O2S — CID 71451133

IUPACmethyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)CS/C(N)=N/c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-14-8-10-15(11-9-14)12-16(18(22)23-2)13-24-19(20)21-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,20,21)/b16-12+
InChIKeyRSPMBIDKZXSZHC-FOWTUZBSSA-N
MW340.45 g/mol
LogP3.93
Rot. Bonds5

About methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate

methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate (PubChem CID 71451133) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
PubChem CID71451133
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Namemethyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(C)cc1)CS/C(N)=N/c1ccccc1
InChIInChI=1S/C19H20N2O2S/c1-14-8-10-15(11-9-14)12-16(18(22)23-2)13-24-19(20)21-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,20,21)/b16-12+
InChIKeyRSPMBIDKZXSZHC-FOWTUZBSSA-N
XLogP3.93
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(carbamimidoylsulfanylmethyl)-3-phenylprop-2-enoate;hydrobromide
CID 71456452
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
[2-oxo-2-(4-phenylphenyl)ethyl] N'-phenylcarbamimidothioate
CID 71674207
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
methyl (Z)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-(4-methoxyphenyl)prop-2-enoate
CID 90670342
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate (CID 71451133) is methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate is COC(=O)/C(=C/c1ccc(C)cc1)CS/C(N)=N/c1ccccc1.
What is the InChIKey of methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
The InChIKey is RSPMBIDKZXSZHC-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-14-8-10-15(11-9-14)12-16(18(22)23-2)13-24-19(20)21-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,20,21)/b16-12+.
What are the key properties of methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate?
methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate has a molecular weight of 340.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylphenyl)-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]prop-2-enoate is sourced from PubChem (CID 71451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).