1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

C17H16N4O2S — CID 2345574

IUPAC1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCCOc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-2-23-12-9-7-11(8-10-12)18-17(24)21-20-15-13-5-3-4-6-14(13)19-16(15)22/h3-10,19,22H,2H2,1H3,(H,18,24)/b21-20+
InChIKeyBNGOHMKFOIOFSS-QZQOTICOSA-N
MW340.41 g/mol
LogP4.75
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea

1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (PubChem CID 2345574) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
PubChem CID2345574
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCCOc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-2-23-12-9-7-11(8-10-12)18-17(24)21-20-15-13-5-3-4-6-14(13)19-16(15)22/h3-10,19,22H,2H2,1H3,(H,18,24)/b21-20+
InChIKeyBNGOHMKFOIOFSS-QZQOTICOSA-N
XLogP4.75
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.75
H-Bond Donors ≤ 53
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-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
(2E)-2-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-N-phenylhydrazinecarboxamide
CID 273467
1-(4-Methylphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 707890
1-(3-Methylphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 772848
1-Methyl-3-[(2-oxoindol-3-yl)amino]thiourea
CID 823528
Hydrazine carbothioamide,7-dichloro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)-N-(4-ethoxyphenyl)-
CID 1551213
1-(4-tert-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 136000190
1-[(2-Oxoindol-3-yl)amino]-3-phenylthiourea
CID 837253
G3GZ237Put
CID 3003794
1-(4-Hydroxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 747570

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (CID 2345574) is 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is CCOc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The InChIKey is BNGOHMKFOIOFSS-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-23-12-9-7-11(8-10-12)18-17(24)21-20-15-13-5-3-4-6-14(13)19-16(15)22/h3-10,19,22H,2H2,1H3,(H,18,24)/b21-20+.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea has a molecular weight of 340.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 2345574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).