[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea

C17H25N5O4S — CID 135437813

IUPAC[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea
SMILESCOCCN(CCOC)Cn1c(O)c(/N=N/C(N)=S)c2cc(OC)ccc21
InChIInChI=1S/C17H25N5O4S/c1-24-8-6-21(7-9-25-2)11-22-14-5-4-12(26-3)10-13(14)15(16(22)23)19-20-17(18)27/h4-5,10,23H,6-9,11H2,1-3H3,(H2,18,27)/b20-19+
InChIKeyCOLHECXVMIZCDH-FMQUCBEESA-N
MW395.49 g/mol
LogP2.24
Rot. Bonds10

About [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea

[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea (PubChem CID 135437813) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea
PubChem CID135437813
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea
SMILESCOCCN(CCOC)Cn1c(O)c(/N=N/C(N)=S)c2cc(OC)ccc21
InChIInChI=1S/C17H25N5O4S/c1-24-8-6-21(7-9-25-2)11-22-14-5-4-12(26-3)10-13(14)15(16(22)23)19-20-17(18)27/h4-5,10,23H,6-9,11H2,1-3H3,(H2,18,27)/b20-19+
InChIKeyCOLHECXVMIZCDH-FMQUCBEESA-N
XLogP2.24
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea
CID 135440154
methyl N-[2-hydroxy-5-methoxy-1-(2-pyrrolidin-1-ylethyl)indol-3-yl]iminocarbamodithioate
CID 141477245
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 953934
1-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-3-(4-sulfamoylphenyl)thiourea
CID 137197131
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)iminopentanamide
CID 4504812
N-[2-hydroxy-5-methoxy-1-(3-methylbutyl)indol-3-yl]iminobenzamide
CID 4507272
N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-4-methylbenzamide
CID 4504817
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminoguanidine
CID 4113708
2-hydroxy-N-(2-hydroxy-5-methoxy-1-propylindol-3-yl)iminobenzamide
CID 4505477
[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
CID 135462531
[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
CID 135629735

Frequently Asked Questions

What is the IUPAC name of [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea?
The IUPAC name of [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea (CID 135437813) is [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea.
What is the SMILES notation for [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea?
The canonical SMILES for [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea is COCCN(CCOC)Cn1c(O)c(/N=N/C(N)=S)c2cc(OC)ccc21.
What is the InChIKey of [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea?
The InChIKey is COLHECXVMIZCDH-FMQUCBEESA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-24-8-6-21(7-9-25-2)11-22-14-5-4-12(26-3)10-13(14)15(16(22)23)19-20-17(18)27/h4-5,10,23H,6-9,11H2,1-3H3,(H2,18,27)/b20-19+.
What are the key properties of [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea?
[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea has a molecular weight of 395.49 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea is sourced from PubChem (CID 135437813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).