1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea

C12H14N4OS — CID 135758806

IUPAC1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea
SMILESCNC(=S)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C12H14N4OS/c1-6-4-7(2)9-8(5-6)10(11(17)14-9)15-16-12(18)13-3/h4-5,14,17H,1-3H3,(H,13,18)/b16-15+
InChIKeyFQOVEYHJRHHPIU-FOCLMDBBSA-N
MW262.34 g/mol
LogP3.08
Rot. Bonds1

About 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea

1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea (PubChem CID 135758806) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea
PubChem CID135758806
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea
SMILESCNC(=S)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C12H14N4OS/c1-6-4-7(2)9-8(5-6)10(11(17)14-9)15-16-12(18)13-3/h4-5,14,17H,1-3H3,(H,13,18)/b16-15+
InChIKeyFQOVEYHJRHHPIU-FOCLMDBBSA-N
XLogP3.08
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 53.08
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

ethyl N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]carbamate
CID 135557738
N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-2-(4-methylphenoxy)acetamide
CID 3566388
2-(4-fluorophenoxy)-N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]acetamide
CID 135620348
3-bromo-N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]benzamide
CID 3880557
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(4-propan-2-ylphenyl)thiourea
CID 135620460
4-[(4-chlorophenyl)methoxy]-N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]benzamide
CID 3607032
2-(4-fluorophenyl)-N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]quinoline-4-carboxamide
CID 135758928
1-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 135816182
N-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-2-(2-oxochromen-7-yl)oxyacetamide
CID 137179326
N-[(2-hydroxy-7-methyl-5-nitro-1H-indol-3-yl)imino]-4-methylbenzamide
CID 5197654

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea?
The IUPAC name of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea (CID 135758806) is 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea?
The canonical SMILES for 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea is CNC(=S)/N=N/c1c(O)[nH]c2c(C)cc(C)cc12.
What is the InChIKey of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea?
The InChIKey is FQOVEYHJRHHPIU-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-6-4-7(2)9-8(5-6)10(11(17)14-9)15-16-12(18)13-3/h4-5,14,17H,1-3H3,(H,13,18)/b16-15+.
What are the key properties of 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea?
1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea has a molecular weight of 262.34 g/mol, XLogP of 3.08, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5,7-dimethyl-1H-indol-3-yl)imino]-3-methylthiourea is sourced from PubChem (CID 135758806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).