(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea

C10H9BrN4OS — CID 707897

IUPAC(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea
SMILESCc1cc2c(/N=N/C(N)=S)c(O)[nH]c2cc1Br
InChIInChI=1S/C10H9BrN4OS/c1-4-2-5-7(3-6(4)11)13-9(16)8(5)14-15-10(12)17/h2-3,13,16H,1H3,(H2,12,17)/b15-14+
InChIKeyFXHMJYFZGUNVJC-CCEZHUSRSA-N
MW313.18 g/mol
LogP3.27
Rot. Bonds1

About (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea

(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea (PubChem CID 707897) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea.

Molecular Properties

Compound Name(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea
PubChem CID707897
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea
SMILESCc1cc2c(/N=N/C(N)=S)c(O)[nH]c2cc1Br
InChIInChI=1S/C10H9BrN4OS/c1-4-2-5-7(3-6(4)11)13-9(16)8(5)14-15-10(12)17/h2-3,13,16H,1H3,(H2,12,17)/b15-14+
InChIKeyFXHMJYFZGUNVJC-CCEZHUSRSA-N
XLogP3.27
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.27
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

Oxindole-Based Inhibitor 64
CID 135434992
Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-
CID 690109
5-Methyl-3-[2-(2-methylphenyl)hydrazinyl]indol-2-one
CID 3091340
[(5-Fluoro-2-oxoindol-3-yl)amino]thiourea
CID 715039
(3Z)-5-Iodo-1H-indole-2,3-dione 3-thiosemicarbazone
CID 843629
1-(4-Methylphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea
CID 707890
1-Methyl-3-[(2-oxoindol-3-yl)amino]thiourea
CID 823528
(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 1984902
N-[(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136026016
5-Bromoindole-2,3-dione 3-hydrazone
CID 17105
N'-(4-bromo-5-methyl-2-oxo-3-indolyl)-3-phenylpropanehydrazide
CID 1048590
N'-(6-bromo-5-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-3-phenylpropanohydrazide
CID 1048599

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
The IUPAC name of (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea (CID 707897) is (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea.
What is the SMILES notation for (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
The canonical SMILES for (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea is Cc1cc2c(/N=N/C(N)=S)c(O)[nH]c2cc1Br.
What is the InChIKey of (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
The InChIKey is FXHMJYFZGUNVJC-CCEZHUSRSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c1-4-2-5-7(3-6(4)11)13-9(16)8(5)14-15-10(12)17/h2-3,13,16H,1H3,(H2,12,17)/b15-14+.
What are the key properties of (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea has a molecular weight of 313.18 g/mol, XLogP of 3.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea is sourced from PubChem (CID 707897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).