3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride

C16H26Cl2N4S — CID 73349595

IUPAC3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
SMILESCN1CCN(CCCS/C(N)=N\Cc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C16H25ClN4S.ClH/c1-20-8-10-21(11-9-20)7-2-12-22-16(18)19-13-14-3-5-15(17)6-4-14;/h3-6H,2,7-13H2,1H3,(H2,18,19);1H
InChIKeyYYTYFOFKJXFIMJ-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.95
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride

3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride (PubChem CID 73349595) has the molecular formula C16H26Cl2N4S and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
PubChem CID73349595
Molecular FormulaC16H26Cl2N4S
Molecular Weight377.39 g/mol
Exact Mass376.13
IUPAC Name3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
SMILESCN1CCN(CCCS/C(N)=N\Cc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C16H25ClN4S.ClH/c1-20-8-10-21(11-9-20)7-2-12-22-16(18)19-13-14-3-5-15(17)6-4-14;/h3-6H,2,7-13H2,1H3,(H2,18,19);1H
InChIKeyYYTYFOFKJXFIMJ-UHFFFAOYSA-N
XLogP2.95
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.95
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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Related Compounds

3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
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
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
CID 10743562
3-morpholin-4-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73348062
3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349596
2-(4-methylpiperazin-1-yl)ethyl N-[(4-chlorophenyl)methyl]carbamodithioate
CID 3008037
propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
CID 10811982
1-Benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 40432178

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride (CID 73349595) is 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride is CN1CCN(CCCS/C(N)=N\Cc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
The InChIKey is YYTYFOFKJXFIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4S.ClH/c1-20-8-10-21(11-9-20)7-2-12-22-16(18)19-13-14-3-5-15(17)6-4-14;/h3-6H,2,7-13H2,1H3,(H2,18,19);1H.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride?
3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride has a molecular weight of 377.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73349595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).