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

C20H25N3O2S2 — CID 3991323

IUPAC1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NCc1ccccc1
InChIInChI=1S/C20H25N3O2S2/c1-16-10-11-18(27(24,25)23-12-6-3-7-13-23)14-19(16)22-20(26)21-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H2,21,22,26)
InChIKeyWUJUIEDRDFVEGL-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.66
Rot. Bonds5

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

1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 3991323) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID3991323
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NCc1ccccc1
InChIInChI=1S/C20H25N3O2S2/c1-16-10-11-18(27(24,25)23-12-6-3-7-13-23)14-19(16)22-20(26)21-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H2,21,22,26)
InChIKeyWUJUIEDRDFVEGL-UHFFFAOYSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.66
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-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 7943124
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 7941210
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
2-(2-fluorophenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4798645
2-fluoro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7695778
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 26012066
1-benzyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 26837613
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid
CID 122073897
N-benzyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1379220

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea (CID 3991323) is 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is WUJUIEDRDFVEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-16-10-11-18(27(24,25)23-12-6-3-7-13-23)14-19(16)22-20(26)21-15-17-8-4-2-5-9-17/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H2,21,22,26).
What are the key properties of 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 403.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 3991323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).