3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride

C20H31ClN4S — CID 73352625

IUPAC3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride
SMILESCl.N#Cc1ccc(CCCC/N=C(/N)SCCCN2CCCCC2)cc1
InChIInChI=1S/C20H30N4S.ClH/c21-17-19-10-8-18(9-11-19)7-2-3-12-23-20(22)25-16-6-15-24-13-4-1-5-14-24;/h8-11H,1-7,12-16H2,(H2,22,23);1H
InChIKeyARUBAFYNNIAHIR-UHFFFAOYSA-N
MW395.02 g/mol
LogP4.23
Rot. Bonds9

About 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride

3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride (PubChem CID 73352625) has the molecular formula C20H31ClN4S and a molecular weight of 395.02 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride
PubChem CID73352625
Molecular FormulaC20H31ClN4S
Molecular Weight395.02 g/mol
Exact Mass394.20
IUPAC Name3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride
SMILESCl.N#Cc1ccc(CCCC/N=C(/N)SCCCN2CCCCC2)cc1
InChIInChI=1S/C20H30N4S.ClH/c21-17-19-10-8-18(9-11-19)7-2-3-12-23-20(22)25-16-6-15-24-13-4-1-5-14-24;/h8-11H,1-7,12-16H2,(H2,22,23);1H
InChIKeyARUBAFYNNIAHIR-UHFFFAOYSA-N
XLogP4.23
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.02
LogP ≤ 54.23
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-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
CID 73352624
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate
CID 72546761
3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate
CID 72546762
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate
CID 73354133
4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 2806828
Benzylsulfanyl(piperidin-1-ium-1-ylidene)methanamine
CID 172738793
(4-cyanophenyl)methyl N'-(2-phenylethyl)carbamimidothioate
CID 8775403
(4-cyanophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775887
(4-cyanophenyl)methyl N'-butylcarbamimidothioate
CID 8776212
(4-cyanophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
CID 9358044
(4-cyanophenyl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate
CID 9358046

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride (CID 73352625) is 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride is Cl.N#Cc1ccc(CCCC/N=C(/N)SCCCN2CCCCC2)cc1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride?
The InChIKey is ARUBAFYNNIAHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S.ClH/c21-17-19-10-8-18(9-11-19)7-2-3-12-23-20(22)25-16-6-15-24-13-4-1-5-14-24;/h8-11H,1-7,12-16H2,(H2,22,23);1H.
What are the key properties of 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride?
3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride has a molecular weight of 395.02 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl N'-[4-(4-cyanophenyl)butyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73352625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).