methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate

C13H13N3OS2 — CID 1221715

IUPACmethyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate
SMILESC=CCn1c(O)c(/N=N/C(=S)SC)c2ccccc21
InChIInChI=1S/C13H13N3OS2/c1-3-8-16-10-7-5-4-6-9(10)11(12(16)17)14-15-13(18)19-2/h3-7,17H,1,8H2,2H3/b15-14+
InChIKeyXUFSUEIOTWCTJI-CCEZHUSRSA-N
MW291.40 g/mol
LogP4.26
Rot. Bonds3

About methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate

methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate (PubChem CID 1221715) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate.

Molecular Properties

Compound Namemethyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate
PubChem CID1221715
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Namemethyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate
SMILESC=CCn1c(O)c(/N=N/C(=S)SC)c2ccccc21
InChIInChI=1S/C13H13N3OS2/c1-3-8-16-10-7-5-4-6-9(10)11(12(16)17)14-15-13(18)19-2/h3-7,17H,1,8H2,2H3/b15-14+
InChIKeyXUFSUEIOTWCTJI-CCEZHUSRSA-N
XLogP4.26
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate?
The IUPAC name of methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate (CID 1221715) is methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate.
What is the SMILES notation for methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate?
The canonical SMILES for methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate is C=CCn1c(O)c(/N=N/C(=S)SC)c2ccccc21.
What is the InChIKey of methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate?
The InChIKey is XUFSUEIOTWCTJI-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-3-8-16-10-7-5-4-6-9(10)11(12(16)17)14-15-13(18)19-2/h3-7,17H,1,8H2,2H3/b15-14+.
What are the key properties of methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate?
methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate has a molecular weight of 291.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate is sourced from PubChem (CID 1221715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).