1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea

C28H30FN6OS+ — CID 4615318

IUPAC1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+]3CCN(c4ccccc4F)CC3)c3ccccc23)c(C)c1
InChIInChI=1S/C28H29FN6OS/c1-19-11-12-23(20(2)17-19)30-28(37)32-31-26-21-7-3-5-9-24(21)35(27(26)36)18-33-13-15-34(16-14-33)25-10-6-4-8-22(25)29/h3-12,17,36H,13-16,18H2,1-2H3,(H,30,37)/p+1/b32-31+
InChIKeyPKVNWXWEAUQIDF-QNEJGDQOSA-O
MW517.65 g/mol
LogP4.95
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea

1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea (PubChem CID 4615318) has the molecular formula C28H30FN6OS+ and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
PubChem CID4615318
Molecular FormulaC28H30FN6OS+
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC Name1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
SMILESCc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+]3CCN(c4ccccc4F)CC3)c3ccccc23)c(C)c1
InChIInChI=1S/C28H29FN6OS/c1-19-11-12-23(20(2)17-19)30-28(37)32-31-26-21-7-3-5-9-24(21)35(27(26)36)18-33-13-15-34(16-14-33)25-10-6-4-8-22(25)29/h3-12,17,36H,13-16,18H2,1-2H3,(H,30,37)/p+1/b32-31+
InChIKeyPKVNWXWEAUQIDF-QNEJGDQOSA-O
XLogP4.95
TPSA69.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.95
H-Bond Donors ≤ 53
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-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea
CID 4615320
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
CID 4048734
1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
CID 2013642
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 3591015
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4116966
N-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2-hydroxyindol-3-yl]imino-2-hydroxybenzamide
CID 4264369
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
N-(2,4-dimethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902700
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
3-[(2-fluorophenyl)diazenyl]-1-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-ol
CID 135619443

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea (CID 4615318) is 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea is Cc1ccc(NC(=S)/N=N/c2c(O)n(C[NH+]3CCN(c4ccccc4F)CC3)c3ccccc23)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
The InChIKey is PKVNWXWEAUQIDF-QNEJGDQOSA-O. The full InChI is InChI=1S/C28H29FN6OS/c1-19-11-12-23(20(2)17-19)30-28(37)32-31-26-21-7-3-5-9-24(21)35(27(26)36)18-33-13-15-34(16-14-33)25-10-6-4-8-22(25)29/h3-12,17,36H,13-16,18H2,1-2H3,(H,30,37)/p+1/b32-31+.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea?
1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea has a molecular weight of 517.65 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea is sourced from PubChem (CID 4615318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).