methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate

C20H22N4O6S — CID 135449328

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IUPACmethyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
SMILESCOCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
InChIInChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
InChIKeyHMCCXLBXIJMERM-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.12
Rot. Bonds6

About methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate

methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate (PubChem CID 135449328) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
PubChem CID135449328
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Namemethyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
SMILESCOCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
InChIInChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
InChIKeyHMCCXLBXIJMERM-UHFFFAOYSA-N
XLogP3.12
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Febantel-d6
CID 136257760
N-[2-{[bis(acetylamino)methylene]amino}-5-(phenylthio)phenyl]-2-methoxyacetamide
CID 135406417
N-[2-Amino-5-(phenylthio)phenyl]-2-methoxyacetamide
CID 94015
methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
CID 136462589
Des(methoxycarbonyl) Febantel
CID 136219906
methyl N-[(2-acetamido-4-phenylsulfanylphenyl)carbamothioyl]carbamate
CID 13166578
2-Acetamido-1-(3-methoxycarbonyl-2-thioureido)-5-phenylthiobenzene
CID 20371085
methyl N-[N'-[5-(benzenesulfonyl)-2-(pentanoylamino)phenyl]carbamimidoyl]-N-propanoylcarbamate
CID 21434801
methyl N-[[4-phenylsulfanyl-2-(propanoylamino)phenyl]carbamothioyl]carbamate
CID 21438493
ethyl N-[(2-acetamido-4-phenylsulfanylphenyl)carbamothioyl]carbamate
CID 21438508
methyl N-methoxycarbonyl-N-[N'-[2-(propanoylamino)-4-propylsulfanylphenyl]carbamimidoyl]carbamate
CID 54175304
[Amino-[methoxycarbonyl(propanoyl)amino]methylidene]-[5-(benzenesulfonyl)-2-(pentanoylamino)phenyl]azanium
CID 54232324

Frequently Asked Questions

What is the IUPAC name of methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate (CID 135449328) is methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate is COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC.
What is the InChIKey of methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is HMCCXLBXIJMERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27).
What are the key properties of methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 446.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N'-[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 135449328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).