1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea

C19H22BrN3S — CID 17379490

IUPAC1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3S/c20-16-6-8-17(9-7-16)21-19(24)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,22,24)
InChIKeyKADBDPLNZVMZIZ-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.40
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea (PubChem CID 17379490) has the molecular formula C19H22BrN3S and a molecular weight of 404.38 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea
PubChem CID17379490
Molecular FormulaC19H22BrN3S
Molecular Weight404.38 g/mol
Exact Mass403.07
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H22BrN3S/c20-16-6-8-17(9-7-16)21-19(24)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,22,24)
InChIKeyKADBDPLNZVMZIZ-UHFFFAOYSA-N
XLogP4.40
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea (CID 17379490) is 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea is S=C(Nc1ccc(Br)cc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea?
The InChIKey is KADBDPLNZVMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3S/c20-16-6-8-17(9-7-16)21-19(24)22-18-10-12-23(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,21,22,24).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(4-bromophenyl)thiourea has a molecular weight of 404.38 g/mol, XLogP of 4.40, 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-(4-bromophenyl)thiourea is sourced from PubChem (CID 17379490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).