methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate

C18H19N3O3S — CID 154237939

IUPACmethyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate
SMILESCCS/C(=N\c1cc(C(=O)c2ccccc2)ccc1N)NC(=O)OC
InChIInChI=1S/C18H19N3O3S/c1-3-25-17(21-18(23)24-2)20-15-11-13(9-10-14(15)19)16(22)12-7-5-4-6-8-12/h4-11H,3,19H2,1-2H3,(H,20,21,23)
InChIKeyCSEDGJPISPESMQ-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.60
Rot. Bonds4

About methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate

methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate (PubChem CID 154237939) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate
PubChem CID154237939
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namemethyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate
SMILESCCS/C(=N\c1cc(C(=O)c2ccccc2)ccc1N)NC(=O)OC
InChIInChI=1S/C18H19N3O3S/c1-3-25-17(21-18(23)24-2)20-15-11-13(9-10-14(15)19)16(22)12-7-5-4-6-8-12/h4-11H,3,19H2,1-2H3,(H,20,21,23)
InChIKeyCSEDGJPISPESMQ-UHFFFAOYSA-N
XLogP3.60
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate?
The IUPAC name of methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate (CID 154237939) is methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate.
What is the SMILES notation for methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate?
The canonical SMILES for methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate is CCS/C(=N\c1cc(C(=O)c2ccccc2)ccc1N)NC(=O)OC.
What is the InChIKey of methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate?
The InChIKey is CSEDGJPISPESMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-25-17(21-18(23)24-2)20-15-11-13(9-10-14(15)19)16(22)12-7-5-4-6-8-12/h4-11H,3,19H2,1-2H3,(H,20,21,23).
What are the key properties of methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate?
methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate has a molecular weight of 357.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N-(2-amino-5-benzoylphenyl)-C-ethylsulfanylcarbonimidoyl]carbamate is sourced from PubChem (CID 154237939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).