1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C19H28N5O2S+ — CID 135747711

IUPAC1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)NCCC[NH+]2CCOCC2)c2cc(C)ccc21
InChIInChI=1S/C19H27N5O2S/c1-3-24-16-6-5-14(2)13-15(16)17(18(24)25)21-22-19(27)20-7-4-8-23-9-11-26-12-10-23/h5-6,13,25H,3-4,7-12H2,1-2H3,(H,20,27)/p+1/b22-21+
InChIKeyGJVFPJHMWUMIEU-QURGRASLSA-O
MW390.53 g/mol
LogP1.94
Rot. Bonds6

About 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 135747711) has the molecular formula C19H28N5O2S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID135747711
Molecular FormulaC19H28N5O2S+
Molecular Weight390.53 g/mol
Exact Mass390.20
IUPAC Name1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)NCCC[NH+]2CCOCC2)c2cc(C)ccc21
InChIInChI=1S/C19H27N5O2S/c1-3-24-16-6-5-14(2)13-15(16)17(18(24)25)21-22-19(27)20-7-4-8-23-9-11-26-12-10-23/h5-6,13,25H,3-4,7-12H2,1-2H3,(H,20,27)/p+1/b22-21+
InChIKeyGJVFPJHMWUMIEU-QURGRASLSA-O
XLogP1.94
TPSA75.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689864
1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135747815
methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477241
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
CID 135816440
1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135612456
N'-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-N-propan-2-yloxamide
CID 135575866
methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
CID 135788179
N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-2-phenoxyacetamide
CID 4500546
2-(4-cyanophenoxy)-N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)iminoacetamide
CID 135838548
N,N'-bis[(2-hydroxy-5-methyl-1-pentylindol-3-yl)imino]butanediamide
CID 4502441
N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide
CID 4501941
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 135747711) is 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is CCn1c(O)c(/N=N/C(=S)NCCC[NH+]2CCOCC2)c2cc(C)ccc21.
What is the InChIKey of 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is GJVFPJHMWUMIEU-QURGRASLSA-O. The full InChI is InChI=1S/C19H27N5O2S/c1-3-24-16-6-5-14(2)13-15(16)17(18(24)25)21-22-19(27)20-7-4-8-23-9-11-26-12-10-23/h5-6,13,25H,3-4,7-12H2,1-2H3,(H,20,27)/p+1/b22-21+.
What are the key properties of 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 390.53 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 135747711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).