1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea

C17H27N3O2S2 — CID 4289470

IUPAC1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C17H27N3O2S2/c1-3-4-10-18-17(23)19-16-13-15(9-8-14(16)2)24(21,22)20-11-6-5-7-12-20/h8-9,13H,3-7,10-12H2,1-2H3,(H2,18,19,23)
InChIKeyXOIZNVJZGAYWSD-UHFFFAOYSA-N
MW369.56 g/mol
LogP3.26
Rot. Bonds6

About 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea

1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 4289470) has the molecular formula C17H27N3O2S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID4289470
Molecular FormulaC17H27N3O2S2
Molecular Weight369.56 g/mol
Exact Mass369.15
IUPAC Name1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C17H27N3O2S2/c1-3-4-10-18-17(23)19-16-13-15(9-8-14(16)2)24(21,22)20-11-6-5-7-12-20/h8-9,13H,3-7,10-12H2,1-2H3,(H2,18,19,23)
InChIKeyXOIZNVJZGAYWSD-UHFFFAOYSA-N
XLogP3.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea (CID 4289470) is 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea is CCCCNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C.
What is the InChIKey of 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is XOIZNVJZGAYWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S2/c1-3-4-10-18-17(23)19-16-13-15(9-8-14(16)2)24(21,22)20-11-6-5-7-12-20/h8-9,13H,3-7,10-12H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 369.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4289470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).