methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate

C19H26N4OS2 — CID 141477259

IUPACmethyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate
SMILESCSC(=S)/N=N/c1c(O)n(CCN2CCCCC2C)c2ccc(C)cc12
InChIInChI=1S/C19H26N4OS2/c1-13-7-8-16-15(12-13)17(20-21-19(25)26-3)18(24)23(16)11-10-22-9-5-4-6-14(22)2/h7-8,12,14,24H,4-6,9-11H2,1-3H3/b21-20+
InChIKeyBENQYUZLSRFNMX-QZQOTICOSA-N
MW390.58 g/mol
LogP5.26
Rot. Bonds4

About methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate

methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate (PubChem CID 141477259) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate.

Molecular Properties

Compound Namemethyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate
PubChem CID141477259
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Namemethyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate
SMILESCSC(=S)/N=N/c1c(O)n(CCN2CCCCC2C)c2ccc(C)cc12
InChIInChI=1S/C19H26N4OS2/c1-13-7-8-16-15(12-13)17(20-21-19(25)26-3)18(24)23(16)11-10-22-9-5-4-6-14(22)2/h7-8,12,14,24H,4-6,9-11H2,1-3H3/b21-20+
InChIKeyBENQYUZLSRFNMX-QZQOTICOSA-N
XLogP5.26
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477241
N-(1-butyl-2-hydroxy-5-methylindol-3-yl)iminocyclohexanecarboxamide
CID 4501941
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-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 135747711
7-[4-[[3-(carbamothioyldiazenyl)-2-hydroxy-5-methylindol-1-yl]methyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 135465395
N-[2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 135956119
2-(2-bromophenoxy)-N-(2-hydroxy-5-methyl-1-propylindol-3-yl)iminoacetamide
CID 4501600
1-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62629678
3-(2-methylpiperidin-1-yl)-1-(2,4,6-trimethylphenyl)propan-1-ol
CID 82073567
2-(4-cyanophenoxy)-N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)iminoacetamide
CID 135838548
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 953934
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate?
The IUPAC name of methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate (CID 141477259) is methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate.
What is the SMILES notation for methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate?
The canonical SMILES for methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate is CSC(=S)/N=N/c1c(O)n(CCN2CCCCC2C)c2ccc(C)cc12.
What is the InChIKey of methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate?
The InChIKey is BENQYUZLSRFNMX-QZQOTICOSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-13-7-8-16-15(12-13)17(20-21-19(25)26-3)18(24)23(16)11-10-22-9-5-4-6-14(22)2/h7-8,12,14,24H,4-6,9-11H2,1-3H3/b21-20+.
What are the key properties of methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate?
methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate has a molecular weight of 390.58 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-hydroxy-5-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]indol-3-yl]iminocarbamodithioate is sourced from PubChem (CID 141477259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).