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

C16H25ClN4S — CID 72546517

IUPAC3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESCN1CCN(CCCS/C(N)=N\Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H25ClN4S/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)
InChIKeyBWARCEBENGZYIP-UHFFFAOYSA-N
MW340.92 g/mol
LogP2.53
Rot. Bonds6

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

3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (PubChem CID 72546517) has the molecular formula C16H25ClN4S and a molecular weight of 340.92 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
PubChem CID72546517
Molecular FormulaC16H25ClN4S
Molecular Weight340.92 g/mol
Exact Mass340.15
IUPAC Name3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate
SMILESCN1CCN(CCCS/C(N)=N\Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H25ClN4S/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)
InChIKeyBWARCEBENGZYIP-UHFFFAOYSA-N
XLogP2.53
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 52.53
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-(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
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-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate (CID 72546517) is 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate is CN1CCN(CCCS/C(N)=N\Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
The InChIKey is BWARCEBENGZYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4S/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).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate?
3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate has a molecular weight of 340.92 g/mol, XLogP of 2.53, 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 is sourced from PubChem (CID 72546517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).