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

C20H33N3S — CID 73354133

IUPAC3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate
SMILESN/C(=N\CCCCCc1ccccc1)SCCCN1CCCCC1
InChIInChI=1S/C20H33N3S/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)
InChIKeyNWVTWVWEVXYFLA-UHFFFAOYSA-N
MW347.57 g/mol
LogP4.32
Rot. Bonds10

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

3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate (PubChem CID 73354133) has the molecular formula C20H33N3S and a molecular weight of 347.57 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate
PubChem CID73354133
Molecular FormulaC20H33N3S
Molecular Weight347.57 g/mol
Exact Mass347.24
IUPAC Name3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate
SMILESN/C(=N\CCCCCc1ccccc1)SCCCN1CCCCC1
InChIInChI=1S/C20H33N3S/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)
InChIKeyNWVTWVWEVXYFLA-UHFFFAOYSA-N
XLogP4.32
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 54.32
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'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
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-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]-4,5-dihydro-1,3-thiazole
CID 175262324
5-Phenyl-4,5-dihydro-1,3-thiazol-2-amine
CID 13402118
2-(Dimethylamino)-1-phenylethyl carbamimidothioate
CID 113697

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate?
The IUPAC name of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate (CID 73354133) is 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate is N/C(=N\CCCCCc1ccccc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate?
The InChIKey is NWVTWVWEVXYFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3S/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).
What are the key properties of 3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate?
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate has a molecular weight of 347.57 g/mol, XLogP of 4.32, 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 is sourced from PubChem (CID 73354133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).