1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea

C18H15F3N4O2S — CID 156828499

IUPAC1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(C)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C18H15F3N4O2S/c1-25-14-8-3-10(18(19,20)21)9-13(14)15(16(25)26)23-24-17(28)22-11-4-6-12(27-2)7-5-11/h3-9,26H,1-2H3,(H,22,28)/b24-23+
InChIKeyYDRZYVQNHPLWRW-WCWDXBQESA-N
MW408.41 g/mol
LogP5.39
Rot. Bonds3

About 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea

1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea (PubChem CID 156828499) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
PubChem CID156828499
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)/N=N/c2c(O)n(C)c3ccc(C(F)(F)F)cc23)cc1
InChIInChI=1S/C18H15F3N4O2S/c1-25-14-8-3-10(18(19,20)21)9-13(14)15(16(25)26)23-24-17(28)22-11-4-6-12(27-2)7-5-11/h3-9,26H,1-2H3,(H,22,28)/b24-23+
InChIKeyYDRZYVQNHPLWRW-WCWDXBQESA-N
XLogP5.39
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 55.39
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-(2-hydroxy-5-methoxy-1-methylindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137196945
1-[1-ethyl-2-hydroxy-5-(trifluoromethyl)indol-3-yl]imino-3-(3-methoxyphenyl)thiourea
CID 156828530
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-[2-hydroxy-1-methyl-5-(trifluoromethoxy)indol-3-yl]imino-3-phenylurea
CID 139245061
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
N-[2-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-2-oxoethyl]benzamide
CID 4504322
N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminohexanamide
CID 4504327
1-(2-hydroxy-5-morpholin-4-ylsulfonyl-1-prop-2-enylindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 4120407
1-[2-hydroxy-1-(naphthalen-2-ylmethyl)-5-(trifluoromethoxy)indol-3-yl]imino-3-(4-sulfamoylphenyl)thiourea
CID 137196910
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(3-sulfamoylphenyl)thiourea
CID 137215388
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-(3-methoxyphenyl)thiourea
CID 135763311
1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-1-propan-2-ylindol-3-yl)iminothiourea
CID 4650752

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea (CID 156828499) is 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)/N=N/c2c(O)n(C)c3ccc(C(F)(F)F)cc23)cc1.
What is the InChIKey of 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea?
The InChIKey is YDRZYVQNHPLWRW-WCWDXBQESA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-25-14-8-3-10(18(19,20)21)9-13(14)15(16(25)26)23-24-17(28)22-11-4-6-12(27-2)7-5-11/h3-9,26H,1-2H3,(H,22,28)/b24-23+.
What are the key properties of 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea?
1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea has a molecular weight of 408.41 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-methyl-5-(trifluoromethyl)indol-3-yl]imino-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 156828499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).