1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea

C18H16N6O3S2 — CID 137197043

IUPAC1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(S(N)(=O)=O)cc2)c2cc(C#N)ccc21
InChIInChI=1S/C18H16N6O3S2/c1-2-24-15-8-3-11(10-19)9-14(15)16(17(24)25)22-23-18(28)21-12-4-6-13(7-5-12)29(20,26)27/h3-9,25H,2H2,1H3,(H,21,28)(H2,20,26,27)/b23-22+
InChIKeyGIQGOEWDDPKYBB-GHVJWSGMSA-N
MW428.50 g/mol
LogP3.37
Rot. Bonds4

About 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea

1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea (PubChem CID 137197043) has the molecular formula C18H16N6O3S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
PubChem CID137197043
Molecular FormulaC18H16N6O3S2
Molecular Weight428.50 g/mol
Exact Mass428.07
IUPAC Name1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2ccc(S(N)(=O)=O)cc2)c2cc(C#N)ccc21
InChIInChI=1S/C18H16N6O3S2/c1-2-24-15-8-3-11(10-19)9-14(15)16(17(24)25)22-23-18(28)21-12-4-6-13(7-5-12)29(20,26)27/h3-9,25H,2H2,1H3,(H,21,28)(H2,20,26,27)/b23-22+
InChIKeyGIQGOEWDDPKYBB-GHVJWSGMSA-N
XLogP3.37
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.37
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-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137196945
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-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137196910
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
CID 156828530
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
2-(4-cyanophenoxy)-N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)iminoacetamide
CID 135838548
1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3595751
1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 4120407
1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
CID 4253442

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea (CID 137197043) is 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea is CCn1c(O)c(/N=N/C(=S)Nc2ccc(S(N)(=O)=O)cc2)c2cc(C#N)ccc21.
What is the InChIKey of 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is GIQGOEWDDPKYBB-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H16N6O3S2/c1-2-24-15-8-3-11(10-19)9-14(15)16(17(24)25)22-23-18(28)21-12-4-6-13(7-5-12)29(20,26)27/h3-9,25H,2H2,1H3,(H,21,28)(H2,20,26,27)/b23-22+.
What are the key properties of 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea?
1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 428.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 137197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).