1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea

C17H27N3O2S2 — CID 43077031

IUPAC1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H27N3O2S2/c1-4-11-24(21,22)20-9-7-15(8-10-20)18-17(23)19-16-12-13(2)5-6-14(16)3/h5-6,12,15H,4,7-11H2,1-3H3,(H2,18,19,23)
InChIKeyUWYFAIKYLXOOES-UHFFFAOYSA-N
MW369.56 g/mol
LogP2.79
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea

1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (PubChem CID 43077031) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
PubChem CID43077031
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H27N3O2S2/c1-4-11-24(21,22)20-9-7-15(8-10-20)18-17(23)19-16-12-13(2)5-6-14(16)3/h5-6,12,15H,4,7-11H2,1-3H3,(H2,18,19,23)
InChIKeyUWYFAIKYLXOOES-UHFFFAOYSA-N
XLogP2.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077022
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172
1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077027
N-(2,5-dimethylphenyl)-1-(2-methoxyethylsulfonyl)piperidine-4-carboxamide
CID 110335470
3-(4-methylphenyl)-N-(1-propylsulfonylpiperidin-4-yl)-1,2-oxazole-5-carboxamide
CID 46480197
N-(2-methoxy-5-methylphenyl)-1-propylsulfonylpiperidine-4-carboxamide
CID 113007617
1-(3,5-dimethylphenyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47032176
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077025
1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077015
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea (CID 43077031) is 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is CCCS(=O)(=O)N1CCC(NC(=S)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The InChIKey is UWYFAIKYLXOOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S2/c1-4-11-24(21,22)20-9-7-15(8-10-20)18-17(23)19-16-12-13(2)5-6-14(16)3/h5-6,12,15H,4,7-11H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea has a molecular weight of 369.56 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea is sourced from PubChem (CID 43077031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).