1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea

C20H25N3O2S2 — CID 27522605

IUPAC1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-15-6-8-17(9-7-15)21-20(26)22-18-10-12-19(13-11-18)27(24,25)23-14-4-3-5-16(23)2/h6-13,16H,3-5,14H2,1-2H3,(H2,21,22,26)/t16-/m0/s1
InChIKeyNKBBIZKYYRYMRW-INIZCTEOSA-N
MW403.57 g/mol
LogP4.37
Rot. Bonds4

About 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea

1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea (PubChem CID 27522605) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
PubChem CID27522605
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Name1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C20H25N3O2S2/c1-15-6-8-17(9-7-15)21-20(26)22-18-10-12-19(13-11-18)27(24,25)23-14-4-3-5-16(23)2/h6-13,16H,3-5,14H2,1-2H3,(H2,21,22,26)/t16-/m0/s1
InChIKeyNKBBIZKYYRYMRW-INIZCTEOSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.37
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-(4-ethylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27525385
1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea
CID 27519312
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525392
1-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525391
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 17217685
1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea
CID 27521233
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
(2S)-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8744138

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea (CID 27522605) is 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The InChIKey is NKBBIZKYYRYMRW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-15-6-8-17(9-7-15)21-20(26)22-18-10-12-19(13-11-18)27(24,25)23-14-4-3-5-16(23)2/h6-13,16H,3-5,14H2,1-2H3,(H2,21,22,26)/t16-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea has a molecular weight of 403.57 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea is sourced from PubChem (CID 27522605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).