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

C20H31ClF3N3S — CID 73352624

IUPAC3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1
InChIInChI=1S/C20H30F3N3S.ClH/c21-20(22,23)18-10-8-17(9-11-18)7-2-3-12-25-19(24)27-16-6-15-26-13-4-1-5-14-26;/h8-11H,1-7,12-16H2,(H2,24,25);1H
InChIKeyGGZOLRGLWZLBGQ-UHFFFAOYSA-N
MW438.00 g/mol
LogP5.37
Rot. Bonds9

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

3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride (PubChem CID 73352624) has the molecular formula C20H31ClF3N3S and a molecular weight of 438.00 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
PubChem CID73352624
Molecular FormulaC20H31ClF3N3S
Molecular Weight438.00 g/mol
Exact Mass437.19
IUPAC Name3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride
SMILESCl.N/C(=N/CCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1
InChIInChI=1S/C20H30F3N3S.ClH/c21-20(22,23)18-10-8-17(9-11-18)7-2-3-12-25-19(24)27-16-6-15-26-13-4-1-5-14-26;/h8-11H,1-7,12-16H2,(H2,24,25);1H
InChIKeyGGZOLRGLWZLBGQ-UHFFFAOYSA-N
XLogP5.37
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 55.37
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-cyanophenyl)butyl]carbamimidothioate;hydrochloride
CID 73352625
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
1-Phenyl-2-(piperidin-1-yl)ethyl carbamimidothioate--hydrogen chloride (1/2)
CID 199261
6-benzylsulfanyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,4-dihydro-1H-1,3,5-triazine
CID 138560614
4-[2-[4-(4-Methylsulfanylcyclohex-2-en-1-yl)phenyl]ethyl]-1-(2,2,2-trifluoroethyl)piperidine
CID 146228905
3-[(1S,5R,6S)-6-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl N'-methylcarbamimidothioate
CID 163540924
2-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]-4,5-dihydro-1,3-thiazole
CID 175262324
bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate
CID 8776225
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
N'-[4-[4-(trifluoromethyl)phenyl]butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109895154

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride (CID 73352624) is 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride is Cl.N/C(=N/CCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride?
The InChIKey is GGZOLRGLWZLBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3S.ClH/c21-20(22,23)18-10-8-17(9-11-18)7-2-3-12-25-19(24)27-16-6-15-26-13-4-1-5-14-26;/h8-11H,1-7,12-16H2,(H2,24,25);1H.
What are the key properties of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride?
3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride has a molecular weight of 438.00 g/mol, XLogP of 5.37, 9 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'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 73352624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).