1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea

C24H33N3O2S2 — CID 29057113

IUPAC1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H33N3O2S2/c1-4-5-6-20-7-9-21(10-8-20)25-24(30)26-22-11-13-23(14-12-22)31(28,29)27-16-18(2)15-19(3)17-27/h7-14,18-19H,4-6,15-17H2,1-3H3,(H2,25,26,30)/t18-,19-/m0/s1
InChIKeySYMJIPPVCLRTQE-OALUTQOASA-N
MW459.68 g/mol
LogP5.50
Rot. Bonds7

About 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea

1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea (PubChem CID 29057113) has the molecular formula C24H33N3O2S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
PubChem CID29057113
Molecular FormulaC24H33N3O2S2
Molecular Weight459.68 g/mol
Exact Mass459.20
IUPAC Name1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1
InChIInChI=1S/C24H33N3O2S2/c1-4-5-6-20-7-9-21(10-8-20)25-24(30)26-22-11-13-23(14-12-22)31(28,29)27-16-18(2)15-19(3)17-27/h7-14,18-19H,4-6,15-17H2,1-3H3,(H2,25,26,30)/t18-,19-/m0/s1
InChIKeySYMJIPPVCLRTQE-OALUTQOASA-N
XLogP5.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.50
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
CID 27525387
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27521970
1-[4-(2-hydroxyethyl)phenyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]thiourea
CID 17349490
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]butane-1-sulfonamide
CID 27521347
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 29056312
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]cyclobutanecarboxamide
CID 7921879
(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
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050
N-[4-(2-amino-2-oxoethyl)phenyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 55614368

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea (CID 29057113) is 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea is CCCCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
The InChIKey is SYMJIPPVCLRTQE-OALUTQOASA-N. The full InChI is InChI=1S/C24H33N3O2S2/c1-4-5-6-20-7-9-21(10-8-20)25-24(30)26-22-11-13-23(14-12-22)31(28,29)27-16-18(2)15-19(3)17-27/h7-14,18-19H,4-6,15-17H2,1-3H3,(H2,25,26,30)/t18-,19-/m0/s1.
What are the key properties of 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea?
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea has a molecular weight of 459.68 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea is sourced from PubChem (CID 29057113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).