3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate

C17H26ClN3S — CID 72546757

IUPAC3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
SMILESN/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C17H26ClN3S/c18-16-7-5-15(6-8-16)9-10-20-17(19)22-14-4-13-21-11-2-1-3-12-21/h5-8H,1-4,9-14H2,(H2,19,20)
InChIKeyIDLZTSAZKAKABD-UHFFFAOYSA-N
MW339.94 g/mol
LogP3.81
Rot. Bonds7

About 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate

3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate (PubChem CID 72546757) has the molecular formula C17H26ClN3S and a molecular weight of 339.94 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
PubChem CID72546757
Molecular FormulaC17H26ClN3S
Molecular Weight339.94 g/mol
Exact Mass339.15
IUPAC Name3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
SMILESN/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C17H26ClN3S/c18-16-7-5-15(6-8-16)9-10-20-17(19)22-14-4-13-21-11-2-1-3-12-21/h5-8H,1-4,9-14H2,(H2,19,20)
InChIKeyIDLZTSAZKAKABD-UHFFFAOYSA-N
XLogP3.81
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.94
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate (CID 72546757) is 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate is N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
The InChIKey is IDLZTSAZKAKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3S/c18-16-7-5-15(6-8-16)9-10-20-17(19)22-14-4-13-21-11-2-1-3-12-21/h5-8H,1-4,9-14H2,(H2,19,20).
What are the key properties of 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate?
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate has a molecular weight of 339.94 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 72546757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).