1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea

C19H18N4O2S — CID 5190293

IUPAC1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C19H18N4O2S/c1-3-11-23-16-10-5-4-9-15(16)17(18(23)24)21-22-19(26)20-13-7-6-8-14(12-13)25-2/h3-10,12,24H,1,11H2,2H3,(H,20,26)/b22-21+
InChIKeyNNDLQZUPXRTXJX-QURGRASLSA-N
MW366.45 g/mol
LogP5.02
Rot. Bonds5

About 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea

1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea (PubChem CID 5190293) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea
PubChem CID5190293
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2cccc(OC)c2)c2ccccc21
InChIInChI=1S/C19H18N4O2S/c1-3-11-23-16-10-5-4-9-15(16)17(18(23)24)21-22-19(26)20-13-7-6-8-14(12-13)25-2/h3-10,12,24H,1,11H2,2H3,(H,20,26)/b22-21+
InChIKeyNNDLQZUPXRTXJX-QURGRASLSA-N
XLogP5.02
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 55.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methoxyphenyl)-3-[(2-oxo-3-indolyl)amino]thiourea
CID 947057
{[(3E)-5-Ethoxy-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea
CID 746034
1-(3-Hydroxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 747582
[(Z)-(1-benzyl-2-oxoindol-3-ylidene)amino]thiourea
CID 833000
N'-[(3Z)-1-Hexyl-6-methoxy-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
CID 135924633
N'-[(3Z)-6-Methoxy-1-pentyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
CID 135924634
N'-[(3Z)-1-Butyl-6-methoxy-2-oxo-1,2-dihydro-3H-indol-3-ylidene]benzohydrazide
CID 135924635
N'-[(3Z)-6-Methoxy-1-pentyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]cyclohexanecarbohydrazide
CID 135924640
2-Hydroxy-N'-[(3Z)-6-methoxy-1-pentyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-methylpropanohydrazide
CID 135924641
tert-butyl (2Z)-2-(6-methoxy-1-pentyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarboxylate
CID 135924642
N'-[(3Z)-6-Methoxy-1-pentyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-3-methylbutanohydrazide
CID 135924643
2-Cyclohexyl-N'-[(3Z)-6-methoxy-1-pentyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]acetohydrazide
CID 135924644

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea (CID 5190293) is 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea is C=CCn1c(O)c(/N=N/C(=S)Nc2cccc(OC)c2)c2ccccc21.
What is the InChIKey of 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea?
The InChIKey is NNDLQZUPXRTXJX-QURGRASLSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-3-11-23-16-10-5-4-9-15(16)17(18(23)24)21-22-19(26)20-13-7-6-8-14(12-13)25-2/h3-10,12,24H,1,11H2,2H3,(H,20,26)/b22-21+.
What are the key properties of 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea?
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea has a molecular weight of 366.45 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 5190293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).