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

C23H31N3S — CID 2957625

IUPAC1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3S/c1-3-18(2)20-9-11-21(12-10-20)24-23(27)25-22-13-15-26(16-14-22)17-19-7-5-4-6-8-19/h4-12,18,22H,3,13-17H2,1-2H3,(H2,24,25,27)
InChIKeyIHLQVRGYCNKFET-UHFFFAOYSA-N
MW381.59 g/mol
LogP5.15
Rot. Bonds6

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

1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea (PubChem CID 2957625) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea
PubChem CID2957625
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3S/c1-3-18(2)20-9-11-21(12-10-20)24-23(27)25-22-13-15-26(16-14-22)17-19-7-5-4-6-8-19/h4-12,18,22H,3,13-17H2,1-2H3,(H2,24,25,27)
InChIKeyIHLQVRGYCNKFET-UHFFFAOYSA-N
XLogP5.15
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.15
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-butan-2-ylphenyl)thiourea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea (CID 2957625) is 1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea is CCC(C)c1ccc(NC(=S)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea?
The InChIKey is IHLQVRGYCNKFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S/c1-3-18(2)20-9-11-21(12-10-20)24-23(27)25-22-13-15-26(16-14-22)17-19-7-5-4-6-8-19/h4-12,18,22H,3,13-17H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea?
1-(1-benzylpiperidin-4-yl)-3-(4-butan-2-ylphenyl)thiourea has a molecular weight of 381.59 g/mol, XLogP of 5.15, 6 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-butan-2-ylphenyl)thiourea is sourced from PubChem (CID 2957625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).