ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate

C17H25N3O3S — CID 135748566

IUPACethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate
SMILESCCCCc1ccc(NC(C)=O)c(/N=C(/NC(=O)OCC)SC)c1
InChIInChI=1S/C17H25N3O3S/c1-5-7-8-13-9-10-14(18-12(3)21)15(11-13)19-16(24-4)20-17(22)23-6-2/h9-11H,5-8H2,1-4H3,(H,18,21)(H,19,20,22)
InChIKeyFQIULYNONGJZFL-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.08
Rot. Bonds6

About ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate

ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate (PubChem CID 135748566) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate
PubChem CID135748566
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate
SMILESCCCCc1ccc(NC(C)=O)c(/N=C(/NC(=O)OCC)SC)c1
InChIInChI=1S/C17H25N3O3S/c1-5-7-8-13-9-10-14(18-12(3)21)15(11-13)19-16(24-4)20-17(22)23-6-2/h9-11H,5-8H2,1-4H3,(H,18,21)(H,19,20,22)
InChIKeyFQIULYNONGJZFL-UHFFFAOYSA-N
XLogP4.08
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]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 ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate (CID 135748566) is ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate is CCCCc1ccc(NC(C)=O)c(/N=C(/NC(=O)OCC)SC)c1.
What is the InChIKey of ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate?
The InChIKey is FQIULYNONGJZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-5-7-8-13-9-10-14(18-12(3)21)15(11-13)19-16(24-4)20-17(22)23-6-2/h9-11H,5-8H2,1-4H3,(H,18,21)(H,19,20,22).
What are the key properties of ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate?
ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate has a molecular weight of 351.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-(2-acetamido-5-butylphenyl)-C-methylsulfanylcarbonimidoyl]carbamate is sourced from PubChem (CID 135748566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).