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

C19H30ClN3S — CID 72546759

IUPAC3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate
SMILESN/C(=N/CCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C19H30ClN3S/c20-18-10-8-17(9-11-18)7-2-3-12-22-19(21)24-16-6-15-23-13-4-1-5-14-23/h8-11H,1-7,12-16H2,(H2,21,22)
InChIKeyBEAOCYNTOAGFPE-UHFFFAOYSA-N
MW367.99 g/mol
LogP4.59
Rot. Bonds9

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

3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate (PubChem CID 72546759) has the molecular formula C19H30ClN3S and a molecular weight of 367.99 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate
PubChem CID72546759
Molecular FormulaC19H30ClN3S
Molecular Weight367.99 g/mol
Exact Mass367.18
IUPAC Name3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate
SMILESN/C(=N/CCCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C19H30ClN3S/c20-18-10-8-17(9-11-18)7-2-3-12-22-19(21)24-16-6-15-23-13-4-1-5-14-23/h8-11H,1-7,12-16H2,(H2,21,22)
InChIKeyBEAOCYNTOAGFPE-UHFFFAOYSA-N
XLogP4.59
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.99
LogP ≤ 54.59
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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Related Compounds

3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73346570
3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73354130
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate;hydrochloride
CID 73354131
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73355647
3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73357178
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73357180
3-morpholin-4-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73348062
3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349595
3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349596
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate (CID 72546759) is 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate is N/C(=N/CCCCc1ccc(Cl)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate?
The InChIKey is BEAOCYNTOAGFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3S/c20-18-10-8-17(9-11-18)7-2-3-12-22-19(21)24-16-6-15-23-13-4-1-5-14-23/h8-11H,1-7,12-16H2,(H2,21,22).
What are the key properties of 3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate?
3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate has a molecular weight of 367.99 g/mol, XLogP of 4.59, 9 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'-[4-(4-chlorophenyl)butyl]carbamimidothioate is sourced from PubChem (CID 72546759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).