1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea

C18H19N5O4S2 — CID 137197131

IUPAC1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(S(N)(=O)=O)cc2)c2cc(OC)ccc21
InChIInChI=1S/C18H19N5O4S2/c1-3-23-15-9-6-12(27-2)10-14(15)16(17(23)24)21-22-18(28)20-11-4-7-13(8-5-11)29(19,25)26/h4-10,24H,3H2,1-2H3,(H,20,28)(H2,19,25,26)/b22-21+
InChIKeyBLTABYDMLRKNMT-QURGRASLSA-N
MW433.52 g/mol
LogP3.50
Rot. Bonds5

About 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea

1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea (PubChem CID 137197131) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
PubChem CID137197131
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(S(N)(=O)=O)cc2)c2cc(OC)ccc21
InChIInChI=1S/C18H19N5O4S2/c1-3-23-15-9-6-12(27-2)10-14(15)16(17(23)24)21-22-18(28)20-11-4-7-13(8-5-11)29(19,25)26/h4-10,24H,3H2,1-2H3,(H,20,28)(H2,19,25,26)/b22-21+
InChIKeyBLTABYDMLRKNMT-QURGRASLSA-N
XLogP3.50
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137196945
1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197043
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
CID 156828530
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137196910
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137197069
1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 4120407
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)iminopentanamide
CID 4504812
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-4-methylbenzamide
CID 4504817
1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
CID 156828499
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-2-(2-methylphenoxy)acetamide
CID 4504457

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea (CID 137197131) is 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea is CCn1c(O)c(/N=N/C(=S)Nc2ccc(S(N)(=O)=O)cc2)c2cc(OC)ccc21.
What is the InChIKey of 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is BLTABYDMLRKNMT-QURGRASLSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-3-23-15-9-6-12(27-2)10-14(15)16(17(23)24)21-22-18(28)20-11-4-7-13(8-5-11)29(19,25)26/h4-10,24H,3H2,1-2H3,(H,20,28)(H2,19,25,26)/b22-21+.
What are the key properties of 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 433.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137197131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).