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

C22H29N3OS — CID 10045515

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-26-21-9-7-20(8-10-21)24-22(27)23-14-11-18-12-15-25(16-13-18)17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3,(H2,23,24,27)
InChIKeyIYLKATHCAPZRTO-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.28
Rot. Bonds7

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

1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 10045515) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID10045515
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H29N3OS/c1-26-21-9-7-20(8-10-21)24-22(27)23-14-11-18-12-15-25(16-13-18)17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3,(H2,23,24,27)
InChIKeyIYLKATHCAPZRTO-UHFFFAOYSA-N
XLogP4.28
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea (CID 10045515) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is IYLKATHCAPZRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-26-21-9-7-20(8-10-21)24-22(27)23-14-11-18-12-15-25(16-13-18)17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3,(H2,23,24,27).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 383.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 10045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).