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

C21H25N3OS — CID 92519816

IUPAC1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H25N3OS/c1-15-8-9-19(14-16(15)2)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)
InChIKeyLSKMRDGPFRQMMT-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.89
Rot. Bonds3

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

1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea (PubChem CID 92519816) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea
PubChem CID92519816
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H25N3OS/c1-15-8-9-19(14-16(15)2)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)
InChIKeyLSKMRDGPFRQMMT-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-(2,4-dimethylphenyl)thiourea
CID 92519823
1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
CID 92519825
1-(1-benzoylpiperidin-4-yl)-3-cyclopropylthiourea
CID 92519828
N-[1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]piperidin-4-yl]benzamide
CID 46678397
1-(1-benzoylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
CID 92519812
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
CID 43814172
(4-anilinopiperidin-1-yl)-(3,4-dimethylphenyl)methanone
CID 86826256
1-(3,4-dimethylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 17279067
N-(3,4-dimethylphenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113006439
N-[2-[[1-(3,4-dimethylbenzoyl)piperidin-4-yl]amino]-2-oxoethyl]benzamide
CID 108550471
1-cyclohexyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiourea
CID 47510342

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea (CID 92519816) is 1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NC2CCN(C(=O)c3ccccc3)CC2)cc1C.
What is the InChIKey of 1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is LSKMRDGPFRQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-8-9-19(14-16(15)2)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-(3,4-dimethylphenyl)thiourea?
1-(1-benzoylpiperidin-4-yl)-3-(3,4-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-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 92519816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).