1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea

C21H25N3OS — CID 92519823

IUPAC1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-15-8-9-19(16(2)14-15)23-21(26)22-18-10-12-24(13-11-18)20(25)17-6-4-3-5-7-17/h3-9,14,18H,10-13H2,1-2H3,(H2,22,23,26)
InChIKeyYPFXAIZYBLNRFM-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.89
Rot. Bonds3

About 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea

1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea (PubChem CID 92519823) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea
PubChem CID92519823
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25N3OS/c1-15-8-9-19(16(2)14-15)23-21(26)22-18-10-12-24(13-11-18)20(25)17-6-4-3-5-7-17/h3-9,14,18H,10-13H2,1-2H3,(H2,22,23,26)
InChIKeyYPFXAIZYBLNRFM-UHFFFAOYSA-N
XLogP3.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172
1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea
CID 92519816
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
CID 92519812
1-(1-benzoylpiperidin-4-yl)-3-cyclopropylthiourea
CID 92519828
1-(2,4-dimethylphenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 23932184
1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
CID 92519825
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 9223547
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
N-(1-benzoylpiperidin-4-yl)cyclopentanecarboxamide
CID 110820191
4-(azepane-1-carbonyl)-N-(2,4-dimethylphenyl)benzamide
CID 109049129
N-(2,4-dimethylphenyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052045

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea (CID 92519823) is 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is YPFXAIZYBLNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-8-9-19(16(2)14-15)23-21(26)22-18-10-12-24(13-11-18)20(25)17-6-4-3-5-7-17/h3-9,14,18H,10-13H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea?
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 367.52 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoylpiperidin-4-yl)-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 92519823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).