methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate

C17H22N4O2S2 — CID 141477241

IUPACmethyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
SMILESCSC(=S)/N=N/c1c(O)n(CCN2CCOCC2)c2ccc(C)cc12
InChIInChI=1S/C17H22N4O2S2/c1-12-3-4-14-13(11-12)15(18-19-17(24)25-2)16(22)21(14)6-5-20-7-9-23-10-8-20/h3-4,11,22H,5-10H2,1-2H3/b19-18+
InChIKeyUYMWIAXSFWATAD-VHEBQXMUSA-N
MW378.52 g/mol
LogP3.72
Rot. Bonds4

About methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate

methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate (PubChem CID 141477241) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate.

Molecular Properties

Compound Namemethyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
PubChem CID141477241
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Namemethyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
SMILESCSC(=S)/N=N/c1c(O)n(CCN2CCOCC2)c2ccc(C)cc12
InChIInChI=1S/C17H22N4O2S2/c1-12-3-4-14-13(11-12)15(18-19-17(24)25-2)16(22)21(14)6-5-20-7-9-23-10-8-20/h3-4,11,22H,5-10H2,1-2H3/b19-18+
InChIKeyUYMWIAXSFWATAD-VHEBQXMUSA-N
XLogP3.72
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477245
methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477237
tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate
CID 141477251
1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 135747711
1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
CID 135950051
3-[(4-methylphenyl)diazenyl]-1-(morpholin-4-ylmethyl)indol-2-ol
CID 4311773
N,N'-bis[(2-hydroxy-5-methyl-1-pentylindol-3-yl)imino]butanediamide
CID 4502441
1-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135747815
5-methyl-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
CID 43661563
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-2-phenoxyacetamide
CID 4500546
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 3624940

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
The IUPAC name of methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate (CID 141477241) is methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate.
What is the SMILES notation for methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
The canonical SMILES for methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate is CSC(=S)/N=N/c1c(O)n(CCN2CCOCC2)c2ccc(C)cc12.
What is the InChIKey of methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
The InChIKey is UYMWIAXSFWATAD-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-12-3-4-14-13(11-12)15(18-19-17(24)25-2)16(22)21(14)6-5-20-7-9-23-10-8-20/h3-4,11,22H,5-10H2,1-2H3/b19-18+.
What are the key properties of methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate has a molecular weight of 378.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate is sourced from PubChem (CID 141477241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).