1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea

C19H20N4O3S — CID 4684016

IUPAC1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C19H20N4O3S/c1-4-23-14-8-6-5-7-13(14)17(18(23)24)21-22-19(27)20-12-9-10-15(25-2)16(11-12)26-3/h5-11,24H,4H2,1-3H3,(H,20,27)/b22-21+
InChIKeyVVICPQBANCUZDE-QURGRASLSA-N
MW384.46 g/mol
LogP4.86
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea

1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea (PubChem CID 4684016) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
PubChem CID4684016
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)c(OC)c2)c2ccccc21
InChIInChI=1S/C19H20N4O3S/c1-4-23-14-8-6-5-7-13(14)17(18(23)24)21-22-19(27)20-12-9-10-15(25-2)16(11-12)26-3/h5-11,24H,4H2,1-3H3,(H,20,27)/b22-21+
InChIKeyVVICPQBANCUZDE-QURGRASLSA-N
XLogP4.86
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea
CID 4650752
1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
CID 4124725
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
CID 156828530
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-(2-methoxyanilino)acetamide
CID 3605087
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
CID 135816440
methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
CID 135788179
1-[5-bromo-1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(3-chloro-4-methoxyphenyl)thiourea
CID 4249797
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea
CID 135763311

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea (CID 4684016) is 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea is CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)c(OC)c2)c2ccccc21.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea?
The InChIKey is VVICPQBANCUZDE-QURGRASLSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-23-14-8-6-5-7-13(14)17(18(23)24)21-22-19(27)20-12-9-10-15(25-2)16(11-12)26-3/h5-11,24H,4H2,1-3H3,(H,20,27)/b22-21+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea?
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea has a molecular weight of 384.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea is sourced from PubChem (CID 4684016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).