1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea

C25H31N5OS — CID 136754531

IUPAC1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCc1cccc(NC(=S)/N=N/c2c(O)n(CN3C[C@H](C)C[C@@H](C)C3)c3ccccc23)c1C
InChIInChI=1S/C25H31N5OS/c1-16-12-17(2)14-29(13-16)15-30-22-11-6-5-9-20(22)23(24(30)31)27-28-25(32)26-21-10-7-8-18(3)19(21)4/h5-11,16-17,31H,12-15H2,1-4H3,(H,26,32)/b28-27+/t16-,17-/m1/s1
InChIKeyJVELUDSMABVHAH-VLGQYRSUSA-N
MW449.62 g/mol
LogP6.38
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea

1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea (PubChem CID 136754531) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
PubChem CID136754531
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCc1cccc(NC(=S)/N=N/c2c(O)n(CN3C[C@H](C)C[C@@H](C)C3)c3ccccc23)c1C
InChIInChI=1S/C25H31N5OS/c1-16-12-17(2)14-29(13-16)15-30-22-11-6-5-9-20(22)23(24(30)31)27-28-25(32)26-21-10-7-8-18(3)19(21)4/h5-11,16-17,31H,12-15H2,1-4H3,(H,26,32)/b28-27+/t16-,17-/m1/s1
InChIKeyJVELUDSMABVHAH-VLGQYRSUSA-N
XLogP6.38
TPSA65.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
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CID 3612981
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
CID 135863225
1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4048745
ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
CID 135731034
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-phenyldiazenylindol-2-ol
CID 135689109
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4615318
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 3591015
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]acetamide
CID 8929916

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea (CID 136754531) is 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea is Cc1cccc(NC(=S)/N=N/c2c(O)n(CN3C[C@H](C)C[C@@H](C)C3)c3ccccc23)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The InChIKey is JVELUDSMABVHAH-VLGQYRSUSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-16-12-17(2)14-29(13-16)15-30-22-11-6-5-9-20(22)23(24(30)31)27-28-25(32)26-21-10-7-8-18(3)19(21)4/h5-11,16-17,31H,12-15H2,1-4H3,(H,26,32)/b28-27+/t16-,17-/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea has a molecular weight of 449.62 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea is sourced from PubChem (CID 136754531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).