1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea

C19H23FN3S+ — CID 7469935

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22FN3S/c20-16-6-8-17(9-7-16)21-19(24)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,22,24)/p+1
InChIKeyUTZOEIUUDJECTA-UHFFFAOYSA-O
MW344.48 g/mol
LogP2.36
Rot. Bonds4

About 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea

1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea (PubChem CID 7469935) has the molecular formula C19H23FN3S+ and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
PubChem CID7469935
Molecular FormulaC19H23FN3S+
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22FN3S/c20-16-6-8-17(9-7-16)21-19(24)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,22,24)/p+1
InChIKeyUTZOEIUUDJECTA-UHFFFAOYSA-O
XLogP2.36
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
CID 4137701
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-(2-methylphenyl)thiourea
CID 8657957
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 2402593
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylthiourea
CID 1461025
1-(4-chlorophenyl)-3-(1-propylpiperidin-1-ium-4-yl)thiourea
CID 9096501

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea (CID 7469935) is 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea?
The InChIKey is UTZOEIUUDJECTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3S/c20-16-6-8-17(9-7-16)21-19(24)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,22,24)/p+1.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea?
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 7469935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).