1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea

C24H22N4OS — CID 3612981

IUPAC1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
SMILESCc1cccc(Cn2c(O)c(/N=N/C(=S)Nc3ccccc3C)c3ccccc32)c1
InChIInChI=1S/C24H22N4OS/c1-16-8-7-10-18(14-16)15-28-21-13-6-4-11-19(21)22(23(28)29)26-27-24(30)25-20-12-5-3-9-17(20)2/h3-14,29H,15H2,1-2H3,(H,25,30)/b27-26+
InChIKeyLFJAYXFGGWFTBY-CYYJNZCTSA-N
MW414.53 g/mol
LogP6.49
Rot. Bonds4

About 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea

1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea (PubChem CID 3612981) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
PubChem CID3612981
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
SMILESCc1cccc(Cn2c(O)c(/N=N/C(=S)Nc3ccccc3C)c3ccccc32)c1
InChIInChI=1S/C24H22N4OS/c1-16-8-7-10-18(14-16)15-28-21-13-6-4-11-19(21)22(23(28)29)26-27-24(30)25-20-12-5-3-9-17(20)2/h3-14,29H,15H2,1-2H3,(H,25,30)/b27-26+
InChIKeyLFJAYXFGGWFTBY-CYYJNZCTSA-N
XLogP6.49
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
CID 4124725
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4055695
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4116966
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-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 136754531
cyclohexyl-[[3-[(2,4-dimethylphenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 3591015
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4615318
methane;9-[(3-methylphenyl)methyl]carbazole
CID 159308792

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea (CID 3612981) is 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea is Cc1cccc(Cn2c(O)c(/N=N/C(=S)Nc3ccccc3C)c3ccccc32)c1.
What is the InChIKey of 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea?
The InChIKey is LFJAYXFGGWFTBY-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-16-8-7-10-18(14-16)15-28-21-13-6-4-11-19(21)22(23(28)29)26-27-24(30)25-20-12-5-3-9-17(20)2/h3-14,29H,15H2,1-2H3,(H,25,30)/b27-26+.
What are the key properties of 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea?
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea has a molecular weight of 414.53 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 3612981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).