1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea

C26H26N4OS — CID 3358595

IUPAC1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3cc(C)ccc3C)c3ccccc23)cc1
InChIInChI=1S/C26H26N4OS/c1-4-19-11-13-21(14-12-19)27-26(32)29-28-24-22-7-5-6-8-23(22)30(25(24)31)16-20-15-17(2)9-10-18(20)3/h5-15,31H,4,16H2,1-3H3,(H,27,32)/b29-28+
InChIKeyUJXSZYNFOCCYSJ-ZQHSETAFSA-N
MW442.59 g/mol
LogP7.06
Rot. Bonds5

About 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea

1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea (PubChem CID 3358595) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
PubChem CID3358595
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3cc(C)ccc3C)c3ccccc23)cc1
InChIInChI=1S/C26H26N4OS/c1-4-19-11-13-21(14-12-19)27-26(32)29-28-24-22-7-5-6-8-23(22)30(25(24)31)16-20-15-17(2)9-10-18(20)3/h5-15,31H,4,16H2,1-3H3,(H,27,32)/b29-28+
InChIKeyUJXSZYNFOCCYSJ-ZQHSETAFSA-N
XLogP7.06
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 57.06
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-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3595751
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-[5-bromo-1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2-methoxyphenyl)thiourea
CID 3484995
1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
CID 4124725
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
CID 5128786
9-[(2,5-dimethylphenyl)methyl]carbazole
CID 174908792
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea (CID 3358595) is 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)/N=N/c2c(O)n(Cc3cc(C)ccc3C)c3ccccc23)cc1.
What is the InChIKey of 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea?
The InChIKey is UJXSZYNFOCCYSJ-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-4-19-11-13-21(14-12-19)27-26(32)29-28-24-22-7-5-6-8-23(22)30(25(24)31)16-20-15-17(2)9-10-18(20)3/h5-15,31H,4,16H2,1-3H3,(H,27,32)/b29-28+.
What are the key properties of 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea?
1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea has a molecular weight of 442.59 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 3358595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).