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

C22H26F3N3S — CID 10025196

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26F3N3S/c23-22(24,25)19-7-4-8-20(15-19)27-21(29)26-12-9-17-10-13-28(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,26,27,29)
InChIKeyPXSDAMPAFZYPOJ-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.29
Rot. Bonds6

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

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 10025196) has the molecular formula C22H26F3N3S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID10025196
Molecular FormulaC22H26F3N3S
Molecular Weight421.53 g/mol
Exact Mass421.18
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26F3N3S/c23-22(24,25)19-7-4-8-20(15-19)27-21(29)26-12-9-17-10-13-28(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,26,27,29)
InChIKeyPXSDAMPAFZYPOJ-UHFFFAOYSA-N
XLogP5.29
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 10025196) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is PXSDAMPAFZYPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3S/c23-22(24,25)19-7-4-8-20(15-19)27-21(29)26-12-9-17-10-13-28(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,26,27,29).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 421.53 g/mol, XLogP of 5.29, 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-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 10025196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).