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

C16H13Cl2N5O3S2 — CID 137196961

IUPAC1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)Nc2cccc(S(N)(=O)=O)c2)c2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H13Cl2N5O3S2/c1-23-14-11(5-8(17)6-12(14)18)13(15(23)24)21-22-16(27)20-9-3-2-4-10(7-9)28(19,25)26/h2-7,24H,1H3,(H,20,27)(H2,19,25,26)/b22-21+
InChIKeyDXQTXUZRGBSVKC-QURGRASLSA-N
MW458.35 g/mol
LogP4.32
Rot. Bonds3

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

1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea (PubChem CID 137196961) has the molecular formula C16H13Cl2N5O3S2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
PubChem CID137196961
Molecular FormulaC16H13Cl2N5O3S2
Molecular Weight458.35 g/mol
Exact Mass456.98
IUPAC Name1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
SMILESCn1c(O)c(/N=N/C(=S)Nc2cccc(S(N)(=O)=O)c2)c2cc(Cl)cc(Cl)c21
InChIInChI=1S/C16H13Cl2N5O3S2/c1-23-14-11(5-8(17)6-12(14)18)13(15(23)24)21-22-16(27)20-9-3-2-4-10(7-9)28(19,25)26/h2-7,24H,1H3,(H,20,27)(H2,19,25,26)/b22-21+
InChIKeyDXQTXUZRGBSVKC-QURGRASLSA-N
XLogP4.32
TPSA122.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea (CID 137196961) is 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea is Cn1c(O)c(/N=N/C(=S)Nc2cccc(S(N)(=O)=O)c2)c2cc(Cl)cc(Cl)c21.
What is the InChIKey of 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
The InChIKey is DXQTXUZRGBSVKC-QURGRASLSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3S2/c1-23-14-11(5-8(17)6-12(14)18)13(15(23)24)21-22-16(27)20-9-3-2-4-10(7-9)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-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea?
1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea has a molecular weight of 458.35 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).