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

C21H27N3O2S2 — CID 7943124

IUPAC1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C21H27N3O2S2/c1-17-10-11-19(28(25,26)24-14-6-3-7-15-24)16-20(17)23-21(27)22-13-12-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H2,22,23,27)
InChIKeyWPLYTMSASFRSJK-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.70
Rot. Bonds6

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

1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 7943124) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
PubChem CID7943124
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C21H27N3O2S2/c1-17-10-11-19(28(25,26)24-14-6-3-7-15-24)16-20(17)23-21(27)22-13-12-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H2,22,23,27)
InChIKeyWPLYTMSASFRSJK-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.70
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-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 3991323
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 7941210
N-(2-phenylethyl)-N'-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]oxamide
CID 30126597
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
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-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416
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-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]benzamide
CID 108736469

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea (CID 7943124) is 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is WPLYTMSASFRSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-17-10-11-19(28(25,26)24-14-6-3-7-15-24)16-20(17)23-21(27)22-13-12-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H2,22,23,27).
What are the key properties of 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea?
1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 417.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 7943124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).