1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea

C20H24ClN3S — CID 2205478

IUPAC1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c21-18-8-6-16(7-9-18)14-22-20(25)23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H2,22,23,25)
InChIKeyBDHYQZLCEYRYHZ-UHFFFAOYSA-N
MW373.95 g/mol
LogP3.97
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea

1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 2205478) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID2205478
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24ClN3S/c21-18-8-6-16(7-9-18)14-22-20(25)23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H2,22,23,25)
InChIKeyBDHYQZLCEYRYHZ-UHFFFAOYSA-N
XLogP3.97
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 53.97
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-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea (CID 2205478) is 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is BDHYQZLCEYRYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c21-18-8-6-16(7-9-18)14-22-20(25)23-19-10-12-24(13-11-19)15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H2,22,23,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea?
1-(1-benzylpiperidin-4-yl)-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 373.95 g/mol, XLogP of 3.97, 5 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-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 2205478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).