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

C20H22F3N3S — CID 2401165

IUPAC1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22F3N3S/c21-20(22,23)16-7-4-8-18(13-16)25-19(27)24-17-9-11-26(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H2,24,25,27)
InChIKeyVDWBTLBCDSKEDK-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.66
Rot. Bonds4

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

1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2401165) has the molecular formula C20H22F3N3S and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2401165
Molecular FormulaC20H22F3N3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H22F3N3S/c21-20(22,23)16-7-4-8-18(13-16)25-19(27)24-17-9-11-26(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H2,24,25,27)
InChIKeyVDWBTLBCDSKEDK-UHFFFAOYSA-N
XLogP4.66
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.66
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-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2401165) is 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VDWBTLBCDSKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3S/c21-20(22,23)16-7-4-8-18(13-16)25-19(27)24-17-9-11-26(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17H,9-12,14H2,(H2,24,25,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 393.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2401165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).