1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea

C16H22N4O2S — CID 2341281

IUPAC1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)/N=N/c1c(O)n(CC(C)C)c2ccccc12
InChIInChI=1S/C16H22N4O2S/c1-11(2)10-20-13-7-5-4-6-12(13)14(15(20)21)18-19-16(23)17-8-9-22-3/h4-7,11,21H,8-10H2,1-3H3,(H,17,23)/b19-18+
InChIKeyNLKCXJUIBZGZLV-VHEBQXMUSA-N
MW334.45 g/mol
LogP3.61
Rot. Bonds6

About 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea

1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea (PubChem CID 2341281) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
PubChem CID2341281
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)/N=N/c1c(O)n(CC(C)C)c2ccccc12
InChIInChI=1S/C16H22N4O2S/c1-11(2)10-20-13-7-5-4-6-12(13)14(15(20)21)18-19-16(23)17-8-9-22-3/h4-7,11,21H,8-10H2,1-3H3,(H,17,23)/b19-18+
InChIKeyNLKCXJUIBZGZLV-VHEBQXMUSA-N
XLogP3.61
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
CID 135816440
methyl 6-[(1-ethyl-2-hydroxyindol-3-yl)iminocarbamothioylamino]hexanoate
CID 135788179
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
CID 135597183
1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689864
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
CID 3362907
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
CID 3947089
ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
3-[(4,6-dimethylpyrimidin-2-yl)diazenyl]-1-(2-methylpropyl)indol-2-ol
CID 135823984
4-[[2-hydroxy-1-(2-methylpropyl)indol-3-yl]diazenyl]benzoic acid
CID 135692431
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea (CID 2341281) is 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea is COCCNC(=S)/N=N/c1c(O)n(CC(C)C)c2ccccc12.
What is the InChIKey of 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea?
The InChIKey is NLKCXJUIBZGZLV-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11(2)10-20-13-7-5-4-6-12(13)14(15(20)21)18-19-16(23)17-8-9-22-3/h4-7,11,21H,8-10H2,1-3H3,(H,17,23)/b19-18+.
What are the key properties of 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea?
1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea has a molecular weight of 334.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-(2-methylpropyl)indol-3-yl]imino-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2341281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).