3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate

C20H30N4S — CID 72546762

IUPAC3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate
SMILESN#Cc1ccc(CCCC/N=C(/N)SCCCN2CCCCC2)cc1
InChIInChI=1S/C20H30N4S/c21-17-19-10-8-18(9-11-19)7-2-3-12-23-20(22)25-16-6-15-24-13-4-1-5-14-24/h8-11H,1-7,12-16H2,(H2,22,23)
InChIKeyGUHUDRUICITKLL-UHFFFAOYSA-N
MW358.56 g/mol
LogP3.80
Rot. Bonds9

About 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate

3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate (PubChem CID 72546762) has the molecular formula C20H30N4S and a molecular weight of 358.56 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate
PubChem CID72546762
Molecular FormulaC20H30N4S
Molecular Weight358.56 g/mol
Exact Mass358.22
IUPAC Name3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate
SMILESN#Cc1ccc(CCCC/N=C(/N)SCCCN2CCCCC2)cc1
InChIInChI=1S/C20H30N4S/c21-17-19-10-8-18(9-11-19)7-2-3-12-23-20(22)25-16-6-15-24-13-4-1-5-14-24/h8-11H,1-7,12-16H2,(H2,22,23)
InChIKeyGUHUDRUICITKLL-UHFFFAOYSA-N
XLogP3.80
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[4-(4-cyanophenyl)butyl]carbamimidothioate?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate (CID 72546762) is 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate is N#Cc1ccc(CCCC/N=C(/N)SCCCN2CCCCC2)cc1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate?
The InChIKey is GUHUDRUICITKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S/c21-17-19-10-8-18(9-11-19)7-2-3-12-23-20(22)25-16-6-15-24-13-4-1-5-14-24/h8-11H,1-7,12-16H2,(H2,22,23).
What are the key properties of 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate?
3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate has a molecular weight of 358.56 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate is sourced from PubChem (CID 72546762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).