3-methanimidoyl-1-methoxyindole-2-thiol

C10H10N2OS — CID 136763080

IUPAC3-methanimidoyl-1-methoxyindole-2-thiol
SMILES[H]/N=C/c1c(S)n(OC)c2ccccc12
InChIInChI=1S/C10H10N2OS/c1-13-12-9-5-3-2-4-7(9)8(6-11)10(12)14/h2-6,11,14H,1H3/b11-6+
InChIKeyQRNILTKXXZHKPZ-IZZDOVSWSA-N
MW206.27 g/mol
LogP1.99
Rot. Bonds2

About 3-methanimidoyl-1-methoxyindole-2-thiol

3-methanimidoyl-1-methoxyindole-2-thiol (PubChem CID 136763080) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-methanimidoyl-1-methoxyindole-2-thiol.

Molecular Properties

Compound Name3-methanimidoyl-1-methoxyindole-2-thiol
PubChem CID136763080
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-methanimidoyl-1-methoxyindole-2-thiol
SMILES[H]/N=C/c1c(S)n(OC)c2ccccc12
InChIInChI=1S/C10H10N2OS/c1-13-12-9-5-3-2-4-7(9)8(6-11)10(12)14/h2-6,11,14H,1H3/b11-6+
InChIKeyQRNILTKXXZHKPZ-IZZDOVSWSA-N
XLogP1.99
TPSA38.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-methoxyindole-3-carbaldehyde
CID 137263288
3-methanimidoyl-1-phenylindol-2-ol
CID 741254
1-methoxy-3,1-benzoxazine-2,4-dione
CID 140665650
1,2,3-trimethoxyquinolin-4-one
CID 174279293
11-chloro-10-methoxyindolo[3,2-b]quinoline
CID 10636674
methyl 1-methoxy-2-[(E)-prop-1-enyl]indole-3-carboxylate
CID 101259134
3-methanimidoyl-1-benzothiophen-2-ol
CID 136969989
[2-(chloromethyl)phenanthren-1-yl]methanimine
CID 144673749
7-chloro-5-methoxyphenanthridin-6-one
CID 139262009
methyl 2-(1-methoxy-2-methyl-4-oxoquinolin-3-yl)-2-oxoacetate
CID 13090171
8-bromo-5-methoxyphenanthridin-6-one
CID 71503853
potassium;ethane;(2-ethenylindol-1-id-3-yl)methanimine
CID 143953103

Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-1-methoxyindole-2-thiol?
The IUPAC name of 3-methanimidoyl-1-methoxyindole-2-thiol (CID 136763080) is 3-methanimidoyl-1-methoxyindole-2-thiol.
What is the SMILES notation for 3-methanimidoyl-1-methoxyindole-2-thiol?
The canonical SMILES for 3-methanimidoyl-1-methoxyindole-2-thiol is [H]/N=C/c1c(S)n(OC)c2ccccc12.
What is the InChIKey of 3-methanimidoyl-1-methoxyindole-2-thiol?
The InChIKey is QRNILTKXXZHKPZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-13-12-9-5-3-2-4-7(9)8(6-11)10(12)14/h2-6,11,14H,1H3/b11-6+.
What are the key properties of 3-methanimidoyl-1-methoxyindole-2-thiol?
3-methanimidoyl-1-methoxyindole-2-thiol has a molecular weight of 206.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-1-methoxyindole-2-thiol is sourced from PubChem (CID 136763080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).