1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea

C20H25N3S — CID 2403260

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3S/c1-16-7-5-6-10-19(16)22-20(24)21-18-11-13-23(14-12-18)15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3,(H2,21,22,24)
InChIKeyFFYHDKJFVFQFSM-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.95
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea (PubChem CID 2403260) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea
PubChem CID2403260
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3S/c1-16-7-5-6-10-19(16)22-20(24)21-18-11-13-23(14-12-18)15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3,(H2,21,22,24)
InChIKeyFFYHDKJFVFQFSM-UHFFFAOYSA-N
XLogP3.95
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.95
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-(2-methylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea (CID 2403260) is 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea?
The InChIKey is FFYHDKJFVFQFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-16-7-5-6-10-19(16)22-20(24)21-18-11-13-23(14-12-18)15-17-8-3-2-4-9-17/h2-10,18H,11-15H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)thiourea has a molecular weight of 339.51 g/mol, XLogP of 3.95, 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-(2-methylphenyl)thiourea is sourced from PubChem (CID 2403260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).