1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea

C17H16BrN5O3S2 — CID 137196998

IUPAC1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2ccc(Br)cc21
InChIInChI=1S/C17H16BrN5O3S2/c1-2-23-13-9-10(18)7-8-11(13)15(16(23)24)21-22-17(27)20-12-5-3-4-6-14(12)28(19,25)26/h3-9,24H,2H2,1H3,(H,20,27)(H2,19,25,26)/b22-21+
InChIKeyXCIIHXIWDUEEPW-QURGRASLSA-N
MW482.39 g/mol
LogP4.26
Rot. Bonds4

About 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea

1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137196998) has the molecular formula C17H16BrN5O3S2 and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
PubChem CID137196998
Molecular FormulaC17H16BrN5O3S2
Molecular Weight482.39 g/mol
Exact Mass480.99
IUPAC Name1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2ccc(Br)cc21
InChIInChI=1S/C17H16BrN5O3S2/c1-2-23-13-9-10(18)7-8-11(13)15(16(23)24)21-22-17(27)20-12-5-3-4-6-14(12)28(19,25)26/h3-9,24H,2H2,1H3,(H,20,27)(H2,19,25,26)/b22-21+
InChIKeyXCIIHXIWDUEEPW-QURGRASLSA-N
XLogP4.26
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.26
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-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137197168
1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197012
1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196913
1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197136
1-[7-chloro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196908
1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196880
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197043
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
CID 5128786

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea (CID 137196998) is 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea is CCn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2ccc(Br)cc21.
What is the InChIKey of 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The InChIKey is XCIIHXIWDUEEPW-QURGRASLSA-N. The full InChI is InChI=1S/C17H16BrN5O3S2/c1-2-23-13-9-10(18)7-8-11(13)15(16(23)24)21-22-17(27)20-12-5-3-4-6-14(12)28(19,25)26/h3-9,24H,2H2,1H3,(H,20,27)(H2,19,25,26)/b22-21+.
What are the key properties of 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 482.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).