1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea

C21H26FN3S — CID 10044752

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26FN3S/c22-19-8-4-5-9-20(19)24-21(26)23-13-10-17-11-14-25(15-12-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H2,23,24,26)
InChIKeyYZBZIQYCQDRBMX-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.41
Rot. Bonds6

About 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea (PubChem CID 10044752) has the molecular formula C21H26FN3S and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea
PubChem CID10044752
Molecular FormulaC21H26FN3S
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26FN3S/c22-19-8-4-5-9-20(19)24-21(26)23-13-10-17-11-14-25(15-12-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H2,23,24,26)
InChIKeyYZBZIQYCQDRBMX-UHFFFAOYSA-N
XLogP4.41
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
CID 10066740
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-3-ylthiourea
CID 10316141
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
1-(2-fluorophenyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 5178694
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-4,4,4-trifluorobutanamide
CID 124758221
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-phenyl-2-propylguanidine
CID 11740410
2-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 44902185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea (CID 10044752) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is YZBZIQYCQDRBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3S/c22-19-8-4-5-9-20(19)24-21(26)23-13-10-17-11-14-25(15-12-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H2,23,24,26).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 371.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 10044752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).