1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea

C19H17F3N4O2S — CID 156828530

IUPAC1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2cccc(OC)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H17F3N4O2S/c1-3-26-15-8-7-11(19(20,21)22)9-14(15)16(17(26)27)24-25-18(29)23-12-5-4-6-13(10-12)28-2/h4-10,27H,3H2,1-2H3,(H,23,29)/b25-24+
InChIKeyUIFSMYRPGHTHPZ-OCOZRVBESA-N
MW422.43 g/mol
LogP5.87
Rot. Bonds4

About 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea

1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea (PubChem CID 156828530) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
PubChem CID156828530
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)Nc2cccc(OC)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H17F3N4O2S/c1-3-26-15-8-7-11(19(20,21)22)9-14(15)16(17(26)27)24-25-18(29)23-12-5-4-6-13(10-12)28-2/h4-10,27H,3H2,1-2H3,(H,23,29)/b25-24+
InChIKeyUIFSMYRPGHTHPZ-OCOZRVBESA-N
XLogP5.87
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.87
H-Bond Donors ≤ 52
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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Related Compounds

1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
CID 156828499
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-2-(3-methoxyanilino)acetamide
CID 166435290
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea
CID 135763311
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)iminopentanamide
CID 4504812
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-2-(2-methylphenoxy)acetamide
CID 4504457
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-4-methylbenzamide
CID 4504817
1-(5-cyano-1-ethyl-2-hydroxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197043
1-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58694031

Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea (CID 156828530) is 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea is CCn1c(O)c(/N=N/C(=S)Nc2cccc(OC)c2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea?
The InChIKey is UIFSMYRPGHTHPZ-OCOZRVBESA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-3-26-15-8-7-11(19(20,21)22)9-14(15)16(17(26)27)24-25-18(29)23-12-5-4-6-13(10-12)28-2/h4-10,27H,3H2,1-2H3,(H,23,29)/b25-24+.
What are the key properties of 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea?
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea has a molecular weight of 422.43 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 156828530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).