1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea

C16H14ClN5O3S2 — CID 137197136

IUPAC1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2cccc(Cl)c21
InChIInChI=1S/C16H14ClN5O3S2/c1-22-14-9(5-4-6-10(14)17)13(15(22)23)20-21-16(26)19-11-7-2-3-8-12(11)27(18,24)25/h2-8,23H,1H3,(H,19,26)(H2,18,24,25)/b21-20+
InChIKeyQVSMMKBOTSGWQT-QZQOTICOSA-N
MW423.91 g/mol
LogP3.67
Rot. Bonds3

About 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea

1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137197136) has the molecular formula C16H14ClN5O3S2 and a molecular weight of 423.91 g/mol. Its IUPAC name is 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
PubChem CID137197136
Molecular FormulaC16H14ClN5O3S2
Molecular Weight423.91 g/mol
Exact Mass423.02
IUPAC Name1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2cccc(Cl)c21
InChIInChI=1S/C16H14ClN5O3S2/c1-22-14-9(5-4-6-10(14)17)13(15(22)23)20-21-16(26)19-11-7-2-3-8-12(11)27(18,24)25/h2-8,23H,1H3,(H,19,26)(H2,18,24,25)/b21-20+
InChIKeyQVSMMKBOTSGWQT-QZQOTICOSA-N
XLogP3.67
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 53.67
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-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196908
1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197012
1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196961
1-[2-hydroxy-1-(naphthalen-1-ylmethyl)-7-(trifluoromethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196880
1-(6-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137196998
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
CID 137197067
1-[6-fluoro-2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137196913
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
1-(1-benzyl-5,7-dichloro-2-hydroxyindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196870
1-(2-chlorophenyl)-3-(2-hydroxy-1-methylindol-3-yl)iminourea
CID 135495300
1-[6-bromo-2-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]indol-3-yl]imino-3-(2-sulfamoylphenyl)thiourea
CID 137197168
1-(2-chlorophenyl)-3-(2-sulfamoylphenyl)urea
CID 61131953

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea (CID 137197136) is 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea is Cn1c(O)c(/N=N/C(=S)Nc2ccccc2S(N)(=O)=O)c2cccc(Cl)c21.
What is the InChIKey of 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
The InChIKey is QVSMMKBOTSGWQT-QZQOTICOSA-N. The full InChI is InChI=1S/C16H14ClN5O3S2/c1-22-14-9(5-4-6-10(14)17)13(15(22)23)20-21-16(26)19-11-7-2-3-8-12(11)27(18,24)25/h2-8,23H,1H3,(H,19,26)(H2,18,24,25)/b21-20+.
What are the key properties of 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea?
1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 423.91 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137197136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).