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

C10H9BrN4OS — CID 781209

IUPAC(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea
SMILESCc1ccc2[nH]c(O)c(/N=N/C(N)=S)c2c1Br
InChIInChI=1S/C10H9BrN4OS/c1-4-2-3-5-6(7(4)11)8(9(16)13-5)14-15-10(12)17/h2-3,13,16H,1H3,(H2,12,17)/b15-14+
InChIKeyYHSREZLVKHKMSO-CCEZHUSRSA-N
MW313.18 g/mol
LogP3.27
Rot. Bonds1

About (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea

(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea (PubChem CID 781209) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea.

Molecular Properties

Compound Name(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea
PubChem CID781209
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name(4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea
SMILESCc1ccc2[nH]c(O)c(/N=N/C(N)=S)c2c1Br
InChIInChI=1S/C10H9BrN4OS/c1-4-2-3-5-6(7(4)11)8(9(16)13-5)14-15-10(12)17/h2-3,13,16H,1H3,(H2,12,17)/b15-14+
InChIKeyYHSREZLVKHKMSO-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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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
The IUPAC name of (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea (CID 781209) is (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea.
What is the SMILES notation for (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
The canonical SMILES for (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea is Cc1ccc2[nH]c(O)c(/N=N/C(N)=S)c2c1Br.
What is the InChIKey of (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
The InChIKey is YHSREZLVKHKMSO-CCEZHUSRSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c1-4-2-3-5-6(7(4)11)8(9(16)13-5)14-15-10(12)17/h2-3,13,16H,1H3,(H2,12,17)/b15-14+.
What are the key properties of (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea?
(4-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 (4-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)iminothiourea is sourced from PubChem (CID 781209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).