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

C22H29N3S — CID 10406677

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3S/c1-18-7-5-6-10-21(18)24-22(26)23-14-11-19-12-15-25(16-13-19)17-20-8-3-2-4-9-20/h2-10,19H,11-17H2,1H3,(H2,23,24,26)
InChIKeyBIZCBKUJMQTBSP-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.58
Rot. Bonds6

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

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea (PubChem CID 10406677) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea
PubChem CID10406677
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3S/c1-18-7-5-6-10-21(18)24-22(26)23-14-11-19-12-15-25(16-13-19)17-20-8-3-2-4-9-20/h2-10,19H,11-17H2,1H3,(H2,23,24,26)
InChIKeyBIZCBKUJMQTBSP-UHFFFAOYSA-N
XLogP4.58
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)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-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea (CID 10406677) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea?
The InChIKey is BIZCBKUJMQTBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-18-7-5-6-10-21(18)24-22(26)23-14-11-19-12-15-25(16-13-19)17-20-8-3-2-4-9-20/h2-10,19H,11-17H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-methylphenyl)thiourea has a molecular weight of 367.56 g/mol, XLogP of 4.58, 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-methylphenyl)thiourea is sourced from PubChem (CID 10406677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).