1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea

C17H17N5O4S2 — CID 137196945

IUPAC1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
SMILESCOc1ccc2c(c1)c(/N=N/C(=S)Nc1ccc(S(N)(=O)=O)cc1)c(O)n2C
InChIInChI=1S/C17H17N5O4S2/c1-22-14-8-5-11(26-2)9-13(14)15(16(22)23)20-21-17(27)19-10-3-6-12(7-4-10)28(18,24)25/h3-9,23H,1-2H3,(H,19,27)(H2,18,24,25)/b21-20+
InChIKeyXIHRGQMUWUKFST-QZQOTICOSA-N
MW419.49 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea

1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea (PubChem CID 137196945) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
PubChem CID137196945
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Name1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
SMILESCOc1ccc2c(c1)c(/N=N/C(=S)Nc1ccc(S(N)(=O)=O)cc1)c(O)n2C
InChIInChI=1S/C17H17N5O4S2/c1-22-14-8-5-11(26-2)9-13(14)15(16(22)23)20-21-17(27)19-10-3-6-12(7-4-10)28(18,24)25/h3-9,23H,1-2H3,(H,19,27)(H2,18,24,25)/b21-20+
InChIKeyXIHRGQMUWUKFST-QZQOTICOSA-N
XLogP3.02
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.02
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-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
CID 156828499
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197043
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137196910
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminoguanidine
CID 4113708
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-propan-2-ylindol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137197069
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 4120407
N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminohexanamide
CID 4504327
N-[2-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
CID 4504322
1-(5,7-dichloro-2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137196961

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea (CID 137196945) is 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea is COc1ccc2c(c1)c(/N=N/C(=S)Nc1ccc(S(N)(=O)=O)cc1)c(O)n2C.
What is the InChIKey of 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is XIHRGQMUWUKFST-QZQOTICOSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c1-22-14-8-5-11(26-2)9-13(14)15(16(22)23)20-21-17(27)19-10-3-6-12(7-4-10)28(18,24)25/h3-9,23H,1-2H3,(H,19,27)(H2,18,24,25)/b21-20+.
What are the key properties of 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 419.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137196945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).