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

C20H24ClN3S — CID 2098763

IUPAC1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15-18(21)8-5-9-19(15)23-20(25)22-17-10-12-24(13-11-17)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3,(H2,22,23,25)
InChIKeyWGDSAFOTCQLQRE-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.60
Rot. Bonds4

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

1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea (PubChem CID 2098763) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
PubChem CID2098763
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c1-15-18(21)8-5-9-19(15)23-20(25)22-17-10-12-24(13-11-17)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3,(H2,22,23,25)
InChIKeyWGDSAFOTCQLQRE-UHFFFAOYSA-N
XLogP4.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 54.60
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-(3-chloro-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-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea (CID 2098763) is 1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea is Cc1c(Cl)cccc1NC(=S)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
The InChIKey is WGDSAFOTCQLQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-15-18(21)8-5-9-19(15)23-20(25)22-17-10-12-24(13-11-17)14-16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)thiourea has a molecular weight of 373.95 g/mol, XLogP of 4.60, 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-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 2098763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).