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

C16H24ClN3S — CID 10314270

IUPAC3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C16H24ClN3S/c17-15-7-5-14(6-8-15)13-19-16(18)21-12-4-11-20-9-2-1-3-10-20/h5-8H,1-4,9-13H2,(H2,18,19)
InChIKeyJAMVCGAZAQZAJS-UHFFFAOYSA-N
MW325.91 g/mol
LogP3.76
Rot. Bonds6

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

3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (PubChem CID 10314270) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
PubChem CID10314270
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C16H24ClN3S/c17-15-7-5-14(6-8-15)13-19-16(18)21-12-4-11-20-9-2-1-3-10-20/h5-8H,1-4,9-13H2,(H2,18,19)
InChIKeyJAMVCGAZAQZAJS-UHFFFAOYSA-N
XLogP3.76
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 53.76
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'-[(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
Thiazolamine, 4,5-dihydro-N-((4-chlorophenyl)methyl)-
CID 1214898
3-[(4-Chlorophenyl)methyl]-1,3-thiazinane-2-thione
CID 325982
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
CID 10743562
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

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (CID 10314270) is 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate is N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The InChIKey is JAMVCGAZAQZAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c17-15-7-5-14(6-8-15)13-19-16(18)21-12-4-11-20-9-2-1-3-10-20/h5-8H,1-4,9-13H2,(H2,18,19).
What are the key properties of 3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate has a molecular weight of 325.91 g/mol, XLogP of 3.76, 6 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-chlorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 10314270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).