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

C17H16N4OS — CID 135571902

IUPAC1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCCc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1
InChIInChI=1S/C17H16N4OS/c1-2-11-6-5-7-12(10-11)18-17(23)21-20-15-13-8-3-4-9-14(13)19-16(15)22/h3-10,19,22H,2H2,1H3,(H,18,23)/b21-20+
InChIKeyBGLFELAEHQRTQH-QZQOTICOSA-N
MW324.41 g/mol
LogP4.92
Rot. Bonds3

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

1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (PubChem CID 135571902) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
PubChem CID135571902
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
SMILESCCc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1
InChIInChI=1S/C17H16N4OS/c1-2-11-6-5-7-12(10-11)18-17(23)21-20-15-13-8-3-4-9-14(13)19-16(15)22/h3-10,19,22H,2H2,1H3,(H,18,23)/b21-20+
InChIKeyBGLFELAEHQRTQH-QZQOTICOSA-N
XLogP4.92
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-butylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 5226108
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
N-hydroxy-4-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]benzeneamine oxide
CID 135801219
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
1-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(3-sulfamoylphenyl)thiourea
CID 137196846
N-(3-ethylphenyl)-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54740490
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103
1-(3,4-difluorophenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]urea
CID 169273498
4-ethyl-N-[(2-hydroxy-1H-indol-3-yl)imino]benzenesulfonamide
CID 685818
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
CID 716487
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
CID 135620460

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The IUPAC name of 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea (CID 135571902) is 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is CCc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
The InChIKey is BGLFELAEHQRTQH-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-2-11-6-5-7-12(10-11)18-17(23)21-20-15-13-8-3-4-9-14(13)19-16(15)22/h3-10,19,22H,2H2,1H3,(H,18,23)/b21-20+.
What are the key properties of 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea?
1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea has a molecular weight of 324.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea is sourced from PubChem (CID 135571902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).