1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea

C20H25FN3S+ — CID 7477674

IUPAC1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24FN3S/c21-18-8-6-16(7-9-18)14-22-20(25)23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H2,22,23,25)/p+1
InChIKeyIHFGRGLEPIQHAF-UHFFFAOYSA-O
MW358.51 g/mol
LogP2.04
Rot. Bonds5

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

1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 7477674) has the molecular formula C20H25FN3S+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID7477674
Molecular FormulaC20H25FN3S+
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H24FN3S/c21-18-8-6-16(7-9-18)14-22-20(25)23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H2,22,23,25)/p+1
InChIKeyIHFGRGLEPIQHAF-UHFFFAOYSA-O
XLogP2.04
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.04
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-methoxyphenyl)methyl]thiourea
CID 2402593
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-(1-benzylpiperidin-1-ium-4-yl)-3-ethylthiourea
CID 8668980
1-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725199
1-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8725206
1-amino-3-(1-benzylpiperidin-1-ium-4-yl)thiourea
CID 2429001
1-benzyl-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7995890
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-methylphenyl)thiourea
CID 2464474
1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
N-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 2534255
1-benzyl-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095149

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea (CID 7477674) is 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)NC2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is IHFGRGLEPIQHAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3S/c21-18-8-6-16(7-9-18)14-22-20(25)23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H2,22,23,25)/p+1.
What are the key properties of 1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 358.51 g/mol, XLogP of 2.04, 5 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)methyl]thiourea is sourced from PubChem (CID 7477674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).