1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea

C21H27N3O2S2 — CID 27525387

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-15-12-16(2)14-24(13-15)28(25,26)19-10-8-18(9-11-19)22-21(27)23-20-7-5-4-6-17(20)3/h4-11,15-16H,12-14H2,1-3H3,(H2,22,23,27)/t15-,16-/m1/s1
InChIKeyIDACFXACXXBDLQ-HZPDHXFCSA-N
MW417.60 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea (PubChem CID 27525387) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
PubChem CID27525387
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C21H27N3O2S2/c1-15-12-16(2)14-24(13-15)28(25,26)19-10-8-18(9-11-19)22-21(27)23-20-7-5-4-6-17(20)3/h4-11,15-16H,12-14H2,1-3H3,(H2,22,23,27)/t15-,16-/m1/s1
InChIKeyIDACFXACXXBDLQ-HZPDHXFCSA-N
XLogP4.47
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 ≤ 54.47
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-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27521970
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 29056312
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(2-methylphenyl)thiourea
CID 25237349
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2,5-dimethylthiophene-3-carboxamide
CID 9394724
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520918
(3R,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520917
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea (CID 27525387) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea?
The InChIKey is IDACFXACXXBDLQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-15-12-16(2)14-24(13-15)28(25,26)19-10-8-18(9-11-19)22-21(27)23-20-7-5-4-6-17(20)3/h4-11,15-16H,12-14H2,1-3H3,(H2,22,23,27)/t15-,16-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea has a molecular weight of 417.60 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 27525387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).