[1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea

C21H25N5OS — CID 135471280

IUPAC[1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea
SMILESCCN(Cc1ccccc1)Cn1c(O)c(/N=N/C(N)=S)c2c(C)c(C)ccc21
InChIInChI=1S/C21H25N5OS/c1-4-25(12-16-8-6-5-7-9-16)13-26-17-11-10-14(2)15(3)18(17)19(20(26)27)23-24-21(22)28/h5-11,27H,4,12-13H2,1-3H3,(H2,22,28)/b24-23+
InChIKeyRYUBYCUMKSGFSJ-WCWDXBQESA-N
MW395.53 g/mol
LogP4.77
Rot. Bonds6

About [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea

[1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea (PubChem CID 135471280) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea.

Molecular Properties

Compound Name[1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea
PubChem CID135471280
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name[1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea
SMILESCCN(Cc1ccccc1)Cn1c(O)c(/N=N/C(N)=S)c2c(C)c(C)ccc21
InChIInChI=1S/C21H25N5OS/c1-4-25(12-16-8-6-5-7-9-16)13-26-17-11-10-14(2)15(3)18(17)19(20(26)27)23-24-21(22)28/h5-11,27H,4,12-13H2,1-3H3,(H2,22,28)/b24-23+
InChIKeyRYUBYCUMKSGFSJ-WCWDXBQESA-N
XLogP4.77
TPSA79.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.77
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'}

Analyze [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[benzyl(ethyl)amino]methyl]-5-bromo-2-hydroxyindol-3-yl]iminothiourea
CID 135440154
N-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]iminofuran-2-carboxamide
CID 3312378
[2-hydroxy-1-(3-phenoxypropyl)indol-3-yl]iminothiourea
CID 135629735
(2-hydroxy-1-methylindol-3-yl)iminothiourea;hydrate
CID 137263545
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
CID 135462531
1,3-bis[(dibenzylamino)methyl]benzimidazole-2-thione
CID 130366702
1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4048745
[1-[(4-benzylpiperidin-1-yl)methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
CID 135442772
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(3-methylsulfanylpropyl)thiourea
CID 135816440

Frequently Asked Questions

What is the IUPAC name of [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea?
The IUPAC name of [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea (CID 135471280) is [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea.
What is the SMILES notation for [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea?
The canonical SMILES for [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea is CCN(Cc1ccccc1)Cn1c(O)c(/N=N/C(N)=S)c2c(C)c(C)ccc21.
What is the InChIKey of [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea?
The InChIKey is RYUBYCUMKSGFSJ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H25N5OS/c1-4-25(12-16-8-6-5-7-9-16)13-26-17-11-10-14(2)15(3)18(17)19(20(26)27)23-24-21(22)28/h5-11,27H,4,12-13H2,1-3H3,(H2,22,28)/b24-23+.
What are the key properties of [1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea?
[1-[[benzyl(ethyl)amino]methyl]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea has a molecular weight of 395.53 g/mol, XLogP of 4.77, 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]-2-hydroxy-4,5-dimethylindol-3-yl]iminothiourea is sourced from PubChem (CID 135471280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).