1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea

C22H29N3S — CID 2372119

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3S/c1-17(2)20-10-6-7-11-21(20)24-22(26)23-19-12-14-25(15-13-19)16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H2,23,24,26)
InChIKeyQQWPAAYLSWYFAO-UHFFFAOYSA-N
MW367.56 g/mol
LogP4.76
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea

1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 2372119) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea
PubChem CID2372119
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H29N3S/c1-17(2)20-10-6-7-11-21(20)24-22(26)23-19-12-14-25(15-13-19)16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H2,23,24,26)
InChIKeyQQWPAAYLSWYFAO-UHFFFAOYSA-N
XLogP4.76
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.76
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-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea (CID 2372119) is 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is QQWPAAYLSWYFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c1-17(2)20-10-6-7-11-21(20)24-22(26)23-19-12-14-25(15-13-19)16-18-8-4-3-5-9-18/h3-11,17,19H,12-16H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 367.56 g/mol, XLogP of 4.76, 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-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2372119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).