3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride

C20H34ClN3S — CID 73354132

IUPAC3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
SMILESCl.N/C(=N\CCCCCc1ccccc1)SCCCN1CCCCC1
InChIInChI=1S/C20H33N3S.ClH/c21-20(24-18-10-17-23-15-8-3-9-16-23)22-14-7-2-6-13-19-11-4-1-5-12-19;/h1,4-5,11-12H,2-3,6-10,13-18H2,(H2,21,22);1H
InChIKeyYLPKGKXMWHVALE-UHFFFAOYSA-N
MW384.03 g/mol
LogP4.75
Rot. Bonds10

About 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride

3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride (PubChem CID 73354132) has the molecular formula C20H34ClN3S and a molecular weight of 384.03 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
PubChem CID73354132
Molecular FormulaC20H34ClN3S
Molecular Weight384.03 g/mol
Exact Mass383.22
IUPAC Name3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
SMILESCl.N/C(=N\CCCCCc1ccccc1)SCCCN1CCCCC1
InChIInChI=1S/C20H33N3S.ClH/c21-20(24-18-10-17-23-15-8-3-9-16-23)22-14-7-2-6-13-19-11-4-1-5-12-19;/h1,4-5,11-12H,2-3,6-10,13-18H2,(H2,21,22);1H
InChIKeyYLPKGKXMWHVALE-UHFFFAOYSA-N
XLogP4.75
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.03
LogP ≤ 54.75
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

4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
CID 73352624
3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride
CID 73352625
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate;hydrochloride
CID 73354131
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73357180
1-Phenyl-2-(piperidin-1-yl)ethyl carbamimidothioate--hydrogen chloride (1/2)
CID 199261
3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate
CID 72546759
2-benzylsulfanyl-1-cyclohexyl-5,6-dihydro-4H-pyrimidine chloride
CID 45108820
2-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]-4,5-dihydro-1,3-thiazole
CID 175262324
(1-Phenyl-2-piperidin-1-ylethyl) carbamimidothioate
CID 199262
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate
CID 72546757

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride?
The IUPAC name of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride (CID 73354132) is 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride is Cl.N/C(=N\CCCCCc1ccccc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride?
The InChIKey is YLPKGKXMWHVALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3S.ClH/c21-20(24-18-10-17-23-15-8-3-9-16-23)22-14-7-2-6-13-19-11-4-1-5-12-19;/h1,4-5,11-12H,2-3,6-10,13-18H2,(H2,21,22);1H.
What are the key properties of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride?
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride has a molecular weight of 384.03 g/mol, XLogP of 4.75, 10 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'-(5-phenylpentyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 73354132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).