methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate

C16H17ClN2S — CID 2725593

IUPACmethyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate
SMILESCCN(/C(=N/c1ccc(Cl)cc1)SC)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-3-19(15-7-5-4-6-8-15)16(20-2)18-14-11-9-13(17)10-12-14/h4-12H,3H2,1-2H3/b18-16-
InChIKeyWUTKJTGDXVXIEF-VLGSPTGOSA-N
MW304.85 g/mol
LogP5.22
Rot. Bonds3

About methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate

methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate (PubChem CID 2725593) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate
PubChem CID2725593
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Namemethyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate
SMILESCCN(/C(=N/c1ccc(Cl)cc1)SC)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-3-19(15-7-5-4-6-8-15)16(20-2)18-14-11-9-13(17)10-12-14/h4-12H,3H2,1-2H3/b18-16-
InChIKeyWUTKJTGDXVXIEF-VLGSPTGOSA-N
XLogP5.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.85
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate?
The IUPAC name of methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate (CID 2725593) is methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate.
What is the SMILES notation for methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate?
The canonical SMILES for methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate is CCN(/C(=N/c1ccc(Cl)cc1)SC)c1ccccc1.
What is the InChIKey of methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate?
The InChIKey is WUTKJTGDXVXIEF-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-3-19(15-7-5-4-6-8-15)16(20-2)18-14-11-9-13(17)10-12-14/h4-12H,3H2,1-2H3/b18-16-.
What are the key properties of methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate?
methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate has a molecular weight of 304.85 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-chlorophenyl)-N-ethyl-N-phenylcarbamimidothioate is sourced from PubChem (CID 2725593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).