[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea

C19H20BrN5OS — CID 135440154

IUPAC[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea
SMILESCCN(Cc1ccccc1)Cn1c(O)c(/N=N/C(N)=S)c2cc(Br)ccc21
InChIInChI=1S/C19H20BrN5OS/c1-2-24(11-13-6-4-3-5-7-13)12-25-16-9-8-14(20)10-15(16)17(18(25)26)22-23-19(21)27/h3-10,26H,2,11-12H2,1H3,(H2,21,27)/b23-22+
InChIKeyCHJCHUGCZLXFQV-GHVJWSGMSA-N
MW446.37 g/mol
LogP4.92
Rot. Bonds6

About [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea

[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea (PubChem CID 135440154) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea.

Molecular Properties

Compound Name[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea
PubChem CID135440154
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea
SMILESCCN(Cc1ccccc1)Cn1c(O)c(/N=N/C(N)=S)c2cc(Br)ccc21
InChIInChI=1S/C19H20BrN5OS/c1-2-24(11-13-6-4-3-5-7-13)12-25-16-9-8-14(20)10-15(16)17(18(25)26)22-23-19(21)27/h3-10,26H,2,11-12H2,1H3,(H2,21,27)/b23-22+
InChIKeyCHJCHUGCZLXFQV-GHVJWSGMSA-N
XLogP4.92
TPSA79.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea
CID 135471280
N-[5-bromo-1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminothiophene-2-carboxamide
CID 4640009
3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
CID 135491435
[1-[[bis(2-methoxyethyl)amino]methyl]-2-hydroxy-5-methoxyindol-3-yl]iminothiourea
CID 135437813
1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
CID 5128786
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-methylbenzamide
CID 3984836
(5-fluoro-2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 953934
N-[5-bromo-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2321334
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4255048
N-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminofuran-2-carboxamide
CID 3312378
1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4055695
N-(5-bromo-2-hydroxy-1-pentylindol-3-yl)imino-2-phenoxyacetamide
CID 135604167

Frequently Asked Questions

What is the IUPAC name of [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea?
The IUPAC name of [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea (CID 135440154) is [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea.
What is the SMILES notation for [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea?
The canonical SMILES for [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea is CCN(Cc1ccccc1)Cn1c(O)c(/N=N/C(N)=S)c2cc(Br)ccc21.
What is the InChIKey of [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea?
The InChIKey is CHJCHUGCZLXFQV-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c1-2-24(11-13-6-4-3-5-7-13)12-25-16-9-8-14(20)10-15(16)17(18(25)26)22-23-19(21)27/h3-10,26H,2,11-12H2,1H3,(H2,21,27)/b23-22+.
What are the key properties of [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea?
[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea has a molecular weight of 446.37 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea is sourced from PubChem (CID 135440154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).