methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate

C20H22ClN3S — CID 3010781

IUPACmethyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
SMILESCS/C(=N\C(=N/c1ccc(Cl)cc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H22ClN3S/c1-25-20(24-14-6-3-7-15-24)23-19(16-8-4-2-5-9-16)22-18-12-10-17(21)11-13-18/h2,4-5,8-13H,3,6-7,14-15H2,1H3/b22-19-,23-20-
InChIKeyMLYRKDSPYWHBAK-IKJQKJQYSA-N
MW371.94 g/mol
LogP5.62
Rot. Bonds2

About methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate

methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate (PubChem CID 3010781) has the molecular formula C20H22ClN3S and a molecular weight of 371.94 g/mol. Its IUPAC name is methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
PubChem CID3010781
Molecular FormulaC20H22ClN3S
Molecular Weight371.94 g/mol
Exact Mass371.12
IUPAC Namemethyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate
SMILESCS/C(=N\C(=N/c1ccc(Cl)cc1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H22ClN3S/c1-25-20(24-14-6-3-7-15-24)23-19(16-8-4-2-5-9-16)22-18-12-10-17(21)11-13-18/h2,4-5,8-13H,3,6-7,14-15H2,1H3/b22-19-,23-20-
InChIKeyMLYRKDSPYWHBAK-IKJQKJQYSA-N
XLogP5.62
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.94
LogP ≤ 55.62
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-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
The IUPAC name of methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate (CID 3010781) is methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate.
What is the SMILES notation for methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
The canonical SMILES for methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate is CS/C(=N\C(=N/c1ccc(Cl)cc1)c1ccccc1)N1CCCCC1.
What is the InChIKey of methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
The InChIKey is MLYRKDSPYWHBAK-IKJQKJQYSA-N. The full InChI is InChI=1S/C20H22ClN3S/c1-25-20(24-14-6-3-7-15-24)23-19(16-8-4-2-5-9-16)22-18-12-10-17(21)11-13-18/h2,4-5,8-13H,3,6-7,14-15H2,1H3/b22-19-,23-20-.
What are the key properties of methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate?
methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate has a molecular weight of 371.94 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]piperidine-1-carboximidothioate is sourced from PubChem (CID 3010781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).