1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea

C21H27N3O2S2 — CID 27525392

IUPAC1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-15-7-9-18(10-8-15)22-21(27)23-19-11-13-20(14-12-19)28(25,26)24-16(2)5-4-6-17(24)3/h7-14,16-17H,4-6H2,1-3H3,(H2,22,23,27)/t16-,17-/m0/s1
InChIKeyZQSZFLPEKLCYPA-IRXDYDNUSA-N
MW417.60 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea

1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea (PubChem CID 27525392) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
PubChem CID27525392
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-15-7-9-18(10-8-15)22-21(27)23-19-11-13-20(14-12-19)28(25,26)24-16(2)5-4-6-17(24)3/h7-14,16-17H,4-6H2,1-3H3,(H2,22,23,27)/t16-,17-/m0/s1
InChIKeyZQSZFLPEKLCYPA-IRXDYDNUSA-N
XLogP4.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.76
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-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525391
1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27522605
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea
CID 8002769
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 124716332
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
1-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-ethylurea
CID 40952612
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51687104
N-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]ethanesulfonamide
CID 27519574
1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea
CID 25237642
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 24603455
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea (CID 27525392) is 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1.
What is the InChIKey of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea?
The InChIKey is ZQSZFLPEKLCYPA-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-15-7-9-18(10-8-15)22-21(27)23-19-11-13-20(14-12-19)28(25,26)24-16(2)5-4-6-17(24)3/h7-14,16-17H,4-6H2,1-3H3,(H2,22,23,27)/t16-,17-/m0/s1.
What are the key properties of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea?
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea has a molecular weight of 417.60 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 27525392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).