1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea

C16H14ClN5O3S2 — CID 137197067

IUPAC1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
SMILESCc1cc(Cl)cc2c(/N=N/C(=S)Nc3ccccc3S(N)(=O)=O)c(O)[nH]c12
InChIInChI=1S/C16H14ClN5O3S2/c1-8-6-9(17)7-10-13(8)20-15(23)14(10)21-22-16(26)19-11-4-2-3-5-12(11)27(18,24)25/h2-7,20,23H,1H3,(H,19,26)(H2,18,24,25)/b22-21+
InChIKeyCSVPJUPOWYEZAN-QURGRASLSA-N
MW423.91 g/mol
LogP3.96
Rot. Bonds3

About 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea

1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea (PubChem CID 137197067) has the molecular formula C16H14ClN5O3S2 and a molecular weight of 423.91 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
PubChem CID137197067
Molecular FormulaC16H14ClN5O3S2
Molecular Weight423.91 g/mol
Exact Mass423.02
IUPAC Name1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea
SMILESCc1cc(Cl)cc2c(/N=N/C(=S)Nc3ccccc3S(N)(=O)=O)c(O)[nH]c12
InChIInChI=1S/C16H14ClN5O3S2/c1-8-6-9(17)7-10-13(8)20-15(23)14(10)21-22-16(26)19-11-4-2-3-5-12(11)27(18,24)25/h2-7,20,23H,1H3,(H,19,26)(H2,18,24,25)/b22-21+
InChIKeyCSVPJUPOWYEZAN-QURGRASLSA-N
XLogP3.96
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea (CID 137197067) is 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea is Cc1cc(Cl)cc2c(/N=N/C(=S)Nc3ccccc3S(N)(=O)=O)c(O)[nH]c12.
What is the InChIKey of 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea?
The InChIKey is CSVPJUPOWYEZAN-QURGRASLSA-N. The full InChI is InChI=1S/C16H14ClN5O3S2/c1-8-6-9(17)7-10-13(8)20-15(23)14(10)21-22-16(26)19-11-4-2-3-5-12(11)27(18,24)25/h2-7,20,23H,1H3,(H,19,26)(H2,18,24,25)/b22-21+.
What are the key properties of 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea?
1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea has a molecular weight of 423.91 g/mol, XLogP of 3.96, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxy-7-methyl-1H-indol-3-yl)imino]-3-(2-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137197067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).