3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride

C15H24Cl2N4S — CID 73349596

IUPAC3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCNCC1
InChIInChI=1S/C15H23ClN4S.ClH/c16-14-4-2-13(3-5-14)12-19-15(17)21-11-1-8-20-9-6-18-7-10-20;/h2-5,18H,1,6-12H2,(H2,17,19);1H
InChIKeyUPNOWKJESPGKJX-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.61
Rot. Bonds6

About 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride

3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride (PubChem CID 73349596) has the molecular formula C15H24Cl2N4S and a molecular weight of 363.36 g/mol. Its IUPAC name is 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
PubChem CID73349596
Molecular FormulaC15H24Cl2N4S
Molecular Weight363.36 g/mol
Exact Mass362.11
IUPAC Name3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCNCC1
InChIInChI=1S/C15H23ClN4S.ClH/c16-14-4-2-13(3-5-14)12-19-15(17)21-11-1-8-20-9-6-18-7-10-20;/h2-5,18H,1,6-12H2,(H2,17,19);1H
InChIKeyUPNOWKJESPGKJX-UHFFFAOYSA-N
XLogP2.61
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
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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Related Compounds

3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
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
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
2H-1,3-Thiazine, tetrahydro-2-(p-chlorophenyl)-, hydrochloride
CID 3061412
2-(4-methylpiperazin-1-yl)ethyl N-[(4-chlorophenyl)methyl]carbamodithioate
CID 3008037
propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
CID 10811982

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride (CID 73349596) is 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride is Cl.N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The InChIKey is UPNOWKJESPGKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4S.ClH/c16-14-4-2-13(3-5-14)12-19-15(17)21-11-1-8-20-9-6-18-7-10-20;/h2-5,18H,1,6-12H2,(H2,17,19);1H.
What are the key properties of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride has a molecular weight of 363.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73349596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).