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

C20H24FN3O2S2 — CID 8002769

IUPAC1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C20H24FN3O2S2/c1-14-6-5-7-15(2)24(14)28(25,26)17-12-10-16(11-13-17)22-20(27)23-19-9-4-3-8-18(19)21/h3-4,8-15H,5-7H2,1-2H3,(H2,22,23,27)/t14-,15-/m0/s1
InChIKeyHGYZJMWWIYHLIJ-GJZGRUSLSA-N
MW421.56 g/mol
LogP4.59
Rot. Bonds4

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

1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea (PubChem CID 8002769) has the molecular formula C20H24FN3O2S2 and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea
PubChem CID8002769
Molecular FormulaC20H24FN3O2S2
Molecular Weight421.56 g/mol
Exact Mass421.13
IUPAC Name1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea
SMILESC[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C20H24FN3O2S2/c1-14-6-5-7-15(2)24(14)28(25,26)17-12-10-16(11-13-17)22-20(27)23-19-9-4-3-8-18(19)21/h3-4,8-15H,5-7H2,1-2H3,(H2,22,23,27)/t14-,15-/m0/s1
InChIKeyHGYZJMWWIYHLIJ-GJZGRUSLSA-N
XLogP4.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.59
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-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(4-methylphenyl)thiourea
CID 27525392
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
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27522605
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
CID 27525387
N-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 26712109
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51687104

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea (CID 8002769) is 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea is C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is HGYZJMWWIYHLIJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24FN3O2S2/c1-14-6-5-7-15(2)24(14)28(25,26)17-12-10-16(11-13-17)22-20(27)23-19-9-4-3-8-18(19)21/h3-4,8-15H,5-7H2,1-2H3,(H2,22,23,27)/t14-,15-/m0/s1.
What are the key properties of 1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea?
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 421.56 g/mol, XLogP of 4.59, 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-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8002769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).