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

C15H23ClN4S — CID 72546518

IUPAC3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCNCC1
InChIInChI=1S/C15H23ClN4S/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)
InChIKeyDLVCZWPGJGJJMN-UHFFFAOYSA-N
MW326.90 g/mol
LogP2.18
Rot. Bonds6

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

3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (PubChem CID 72546518) has the molecular formula C15H23ClN4S and a molecular weight of 326.90 g/mol. Its IUPAC name is 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
PubChem CID72546518
Molecular FormulaC15H23ClN4S
Molecular Weight326.90 g/mol
Exact Mass326.13
IUPAC Name3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESN/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCNCC1
InChIInChI=1S/C15H23ClN4S/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)
InChIKeyDLVCZWPGJGJJMN-UHFFFAOYSA-N
XLogP2.18
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.90
LogP ≤ 52.18
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'}

Analyze 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349596
2H-1,3-Thiazine, tetrahydro-2-(p-chlorophenyl)-, hydrochloride
CID 3061412
2-(4-methylpiperazin-1-yl)ethyl N-[(4-chlorophenyl)methyl]carbamodithioate
CID 3008037

Frequently Asked Questions

What is the IUPAC name of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The IUPAC name of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (CID 72546518) is 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The canonical SMILES for 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate is N/C(=N/Cc1ccc(Cl)cc1)SCCCN1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The InChIKey is DLVCZWPGJGJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4S/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).
What are the key properties of 3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate has a molecular weight of 326.90 g/mol, XLogP of 2.18, 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 is sourced from PubChem (CID 72546518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).