1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea

C16H13Br2N5O3S2 — CID 137197012

IUPAC1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C16H13Br2N5O3S2/c1-23-14-9(6-8(17)7-10(14)18)13(15(23)24)21-22-16(27)20-11-4-2-3-5-12(11)28(19,25)26/h2-7,24H,1H3,(H,20,27)(H2,19,25,26)/b22-21+
InChIKeyZHWWODRPVBLZHJ-QURGRASLSA-N
MW547.25 g/mol
LogP4.54
Rot. Bonds3

About 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea

1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137197012) has the molecular formula C16H13Br2N5O3S2 and a molecular weight of 547.25 g/mol. Its IUPAC name is 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
PubChem CID137197012
Molecular FormulaC16H13Br2N5O3S2
Molecular Weight547.25 g/mol
Exact Mass544.88
IUPAC Name1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C16H13Br2N5O3S2/c1-23-14-9(6-8(17)7-10(14)18)13(15(23)24)21-22-16(27)20-11-4-2-3-5-12(11)28(19,25)26/h2-7,24H,1H3,(H,20,27)(H2,19,25,26)/b22-21+
InChIKeyZHWWODRPVBLZHJ-QURGRASLSA-N
XLogP4.54
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.25
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197136
1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137196998
1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137197168
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196908
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196880
1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196913
N-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-2-naphthalen-2-yloxyacetamide
CID 3659038
1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196870
3-bromo-4-methyl-N-(2-sulfamoylphenyl)benzamide
CID 81459721
4-hydroxy-1-methyl-2-oxo-N-(2-sulfamoylphenyl)quinoline-3-carboxamide
CID 54676685

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea (CID 137197012) is 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea is Cn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The InChIKey is ZHWWODRPVBLZHJ-QURGRASLSA-N. The full InChI is InChI=1S/C16H13Br2N5O3S2/c1-23-14-9(6-8(17)7-10(14)18)13(15(23)24)21-22-16(27)20-11-4-2-3-5-12(11)28(19,25)26/h2-7,24H,1H3,(H,20,27)(H2,19,25,26)/b22-21+.
What are the key properties of 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 547.25 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137197012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).