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

C16H14N4O2S — CID 947057

IUPAC1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C16H14N4O2S/c1-22-11-8-6-10(7-9-11)17-16(23)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,23)/b20-19+
InChIKeyRRCQAXBOKBNIDS-FMQUCBEESA-N
MW326.38 g/mol
LogP4.36
Rot. Bonds3

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

1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea (PubChem CID 947057) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
PubChem CID947057
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C16H14N4O2S/c1-22-11-8-6-10(7-9-11)17-16(23)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,23)/b20-19+
InChIKeyRRCQAXBOKBNIDS-FMQUCBEESA-N
XLogP4.36
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.36
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

3-(Phenyl-hydrazono)-1,3-dihydro-indol-2-one
CID 272989
Oxindole-Based Inhibitor 45
CID 135434980
Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-
CID 690109
1-(3-Hydroxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 747582
[(5-Fluoro-2-oxoindol-3-yl)amino]thiourea
CID 715039
(3Z)-5-Iodo-1H-indole-2,3-dione 3-thiosemicarbazone
CID 843629
(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
3-{[(4-methoxyphenyl)amino]methylene}-1,3-dihydro-2H-indol-2-one
CID 2859794

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea (CID 947057) is 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is RRCQAXBOKBNIDS-FMQUCBEESA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-22-11-8-6-10(7-9-11)17-16(23)20-19-14-12-4-2-3-5-13(12)18-15(14)21/h2-9,18,21H,1H3,(H,17,23)/b20-19+.
What are the key properties of 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea?
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 326.38 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 947057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).