1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea

C17H16N4O2S — CID 135753843

IUPAC1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(C)c3ccccc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-21-14-6-4-3-5-13(14)15(16(21)22)19-20-17(24)18-11-7-9-12(23-2)10-8-11/h3-10,22H,1-2H3,(H,18,24)/b20-19+
InChIKeyGAOBPZSKEJMPKK-FMQUCBEESA-N
MW340.41 g/mol
LogP4.37
Rot. Bonds3

About 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea

1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea (PubChem CID 135753843) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
PubChem CID135753843
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(C)c3ccccc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-21-14-6-4-3-5-13(14)15(16(21)22)19-20-17(24)18-11-7-9-12(23-2)10-8-11/h3-10,22H,1-2H3,(H,18,24)/b20-19+
InChIKeyGAOBPZSKEJMPKK-FMQUCBEESA-N
XLogP4.37
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.37
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea (CID 135753843) is 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)/N=N/c2c(O)n(C)c3ccccc23)cc1.
What is the InChIKey of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
The InChIKey is GAOBPZSKEJMPKK-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-21-14-6-4-3-5-13(14)15(16(21)22)19-20-17(24)18-11-7-9-12(23-2)10-8-11/h3-10,22H,1-2H3,(H,18,24)/b20-19+.
What are the key properties of 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea?
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea has a molecular weight of 340.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 135753843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).