3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride

C17H27Cl2N3S — CID 73357180

IUPAC3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C17H26ClN3S.ClH/c18-16-7-5-15(6-8-16)9-10-20-17(19)22-14-4-13-21-11-2-1-3-12-21;/h5-8H,1-4,9-14H2,(H2,19,20);1H
InChIKeyOKNYMRKGPYUCFA-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.23
Rot. Bonds7

About 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride

3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride (PubChem CID 73357180) has the molecular formula C17H27Cl2N3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
PubChem CID73357180
Molecular FormulaC17H27Cl2N3S
Molecular Weight376.40 g/mol
Exact Mass375.13
IUPAC Name3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C17H26ClN3S.ClH/c18-16-7-5-15(6-8-16)9-10-20-17(19)22-14-4-13-21-11-2-1-3-12-21;/h5-8H,1-4,9-14H2,(H2,19,20);1H
InChIKeyOKNYMRKGPYUCFA-UHFFFAOYSA-N
XLogP4.23
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.23
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'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
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-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
4-(4-Chlorobenzylthio)-1-(4-chlorophenethyl)-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193717
4-(4-Chlorobenzylthio)-1-phenethyl-1,2,3,6-tetrahydro-1,3,5-triazine
CID 44193718

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride (CID 73357180) is 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride is Cl.N/C(=N/CCc1ccc(Cl)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
The InChIKey is OKNYMRKGPYUCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3S.ClH/c18-16-7-5-15(6-8-16)9-10-20-17(19)22-14-4-13-21-11-2-1-3-12-21;/h5-8H,1-4,9-14H2,(H2,19,20);1H.
What are the key properties of 3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride?
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride has a molecular weight of 376.40 g/mol, XLogP of 4.23, 7 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'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73357180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).