methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate

C18H24N4O3S — CID 135788179

IUPACmethyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
SMILESCCn1c(O)c(/N=N/C(=S)NCCCCCC(=O)OC)c2ccccc21
InChIInChI=1S/C18H24N4O3S/c1-3-22-14-10-7-6-9-13(14)16(17(22)24)20-21-18(26)19-12-8-4-5-11-15(23)25-2/h6-7,9-10,24H,3-5,8,11-12H2,1-2H3,(H,19,26)/b21-20+
InChIKeyUDLXSHVHMKRLGD-QZQOTICOSA-N
MW376.48 g/mol
LogP4.06
Rot. Bonds8

About methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate

methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate (PubChem CID 135788179) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
PubChem CID135788179
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Namemethyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
SMILESCCn1c(O)c(/N=N/C(=S)NCCCCCC(=O)OC)c2ccccc21
InChIInChI=1S/C18H24N4O3S/c1-3-22-14-10-7-6-9-13(14)16(17(22)24)20-21-18(26)19-12-8-4-5-11-15(23)25-2/h6-7,9-10,24H,3-5,8,11-12H2,1-2H3,(H,19,26)/b21-20+
InChIKeyUDLXSHVHMKRLGD-QZQOTICOSA-N
XLogP4.06
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
CID 135816440
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
CID 2341281
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-(2-methoxyanilino)acetamide
CID 3605087
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-phenoxyacetamide
CID 963929
1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689864
4-amino-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642229
4-ethoxy-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 135577272

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate (CID 135788179) is methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate is CCn1c(O)c(/N=N/C(=S)NCCCCCC(=O)OC)c2ccccc21.
What is the InChIKey of methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate?
The InChIKey is UDLXSHVHMKRLGD-QZQOTICOSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-3-22-14-10-7-6-9-13(14)16(17(22)24)20-21-18(26)19-12-8-4-5-11-15(23)25-2/h6-7,9-10,24H,3-5,8,11-12H2,1-2H3,(H,19,26)/b21-20+.
What are the key properties of methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate?
methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate has a molecular weight of 376.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate is sourced from PubChem (CID 135788179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).