methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate

C25H25N3O5S2 — CID 6377146

IUPACmethyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-17-4-14-22(15-5-17)35(30,31)16-26-23(18-8-12-21(32-2)13-9-18)28-25(34)27-20-10-6-19(7-11-20)24(29)33-3/h4-15H,16H2,1-3H3,(H2,26,27,28,34)
InChIKeyIEXFDZDJUGPATO-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.95
Rot. Bonds7

About methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate

methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate (PubChem CID 6377146) has the molecular formula C25H25N3O5S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate
PubChem CID6377146
Molecular FormulaC25H25N3O5S2
Molecular Weight511.63 g/mol
Exact Mass511.12
IUPAC Namemethyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H25N3O5S2/c1-17-4-14-22(15-5-17)35(30,31)16-26-23(18-8-12-21(32-2)13-9-18)28-25(34)27-20-10-6-19(7-11-20)24(29)33-3/h4-15H,16H2,1-3H3,(H2,26,27,28,34)
InChIKeyIEXFDZDJUGPATO-UHFFFAOYSA-N
XLogP3.95
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

1-[(E)-N-(benzenesulfonylmethyl)-C-(4-methylphenyl)carbonimidoyl]-3-phenylthiourea
CID 6510336
benzenesulfonylmethyl-[[(4-methoxycarbonylphenyl)carbamothioylamino]-(4-methylphenyl)methylidene]azanium
CID 2134316
methyl 4-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 24639142
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4191885
methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
4-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)butanamide
CID 41273873
1-[chloro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-methoxyphenyl)urea
CID 10830894
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate (CID 6377146) is methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate?
The InChIKey is IEXFDZDJUGPATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S2/c1-17-4-14-22(15-5-17)35(30,31)16-26-23(18-8-12-21(32-2)13-9-18)28-25(34)27-20-10-6-19(7-11-20)24(29)33-3/h4-15H,16H2,1-3H3,(H2,26,27,28,34).
What are the key properties of methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate?
methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate has a molecular weight of 511.63 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-C-(4-methoxyphenyl)-N-[(4-methylphenyl)sulfonylmethyl]carbonimidoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 6377146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).