methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate

C16H18Br2N4O2S2 — CID 141477237

IUPACmethyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
SMILESCSC(=S)/N=N/c1c(O)n(CCN2CCOCC2)c2c(Br)cc(Br)cc12
InChIInChI=1S/C16H18Br2N4O2S2/c1-26-16(25)20-19-13-11-8-10(17)9-12(18)14(11)22(15(13)23)3-2-21-4-6-24-7-5-21/h8-9,23H,2-7H2,1H3/b20-19+
InChIKeyQHSNAIBIRAMQTD-FMQUCBEESA-N
MW522.29 g/mol
LogP4.94
Rot. Bonds4

About methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate

methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate (PubChem CID 141477237) has the molecular formula C16H18Br2N4O2S2 and a molecular weight of 522.29 g/mol. Its IUPAC name is methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate.

Molecular Properties

Compound Namemethyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
PubChem CID141477237
Molecular FormulaC16H18Br2N4O2S2
Molecular Weight522.29 g/mol
Exact Mass519.92
IUPAC Namemethyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
SMILESCSC(=S)/N=N/c1c(O)n(CCN2CCOCC2)c2c(Br)cc(Br)cc12
InChIInChI=1S/C16H18Br2N4O2S2/c1-26-16(25)20-19-13-11-8-10(17)9-12(18)14(11)22(15(13)23)3-2-21-4-6-24-7-5-21/h8-9,23H,2-7H2,1H3/b20-19+
InChIKeyQHSNAIBIRAMQTD-FMQUCBEESA-N
XLogP4.94
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.29
LogP ≤ 54.94
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'}

Analyze methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate with MolForge

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Related Compounds

methyl N-[2-hydroxy-5-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477241
tert-butyl 4-[2-[2-hydroxy-5-methoxy-3-(methylsulfanylcarbothioyldiazenyl)indol-1-yl]ethyl]piperazine-1-carboxylate
CID 141477251
4-bromo-N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminobenzamide
CID 135671924
2,6-dibromo-4-(3-morpholin-4-ylpropyl)phenol
CID 170869303
N-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-2-naphthalen-2-yloxyacetamide
CID 3659038
1-(5,7-dibromo-2-hydroxy-1-methylindol-3-yl)imino-3-(2-sulfamoylphenyl)thiourea
CID 137197012
1-morpholin-4-yl-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 660609
3-bromo-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 39420305
1-[(2-hydroxy-5-propan-2-yl-1H-indol-3-yl)imino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 135733362
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 3624940
3-bromo-5-methoxy-4-(2-morpholin-4-ylethoxy)benzenecarbothioamide
CID 20985116

Frequently Asked Questions

What is the IUPAC name of methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
The IUPAC name of methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate (CID 141477237) is methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate.
What is the SMILES notation for methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
The canonical SMILES for methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate is CSC(=S)/N=N/c1c(O)n(CCN2CCOCC2)c2c(Br)cc(Br)cc12.
What is the InChIKey of methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
The InChIKey is QHSNAIBIRAMQTD-FMQUCBEESA-N. The full InChI is InChI=1S/C16H18Br2N4O2S2/c1-26-16(25)20-19-13-11-8-10(17)9-12(18)14(11)22(15(13)23)3-2-21-4-6-24-7-5-21/h8-9,23H,2-7H2,1H3/b20-19+.
What are the key properties of methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate?
methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate has a molecular weight of 522.29 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5,7-dibromo-2-hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate is sourced from PubChem (CID 141477237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).