(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione

C18H17NS — CID 124861499

IUPAC(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione
SMILESC=CC[C@]1(c2ccccc2)C(=S)N(C)c2ccccc21
InChIInChI=1S/C18H17NS/c1-3-13-18(14-9-5-4-6-10-14)15-11-7-8-12-16(15)19(2)17(18)20/h3-12H,1,13H2,2H3/t18-/m1/s1
InChIKeyIBBDTAIXUNJNKP-GOSISDBHSA-N
MW279.41 g/mol
LogP4.33
Rot. Bonds3

About (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione

(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione (PubChem CID 124861499) has the molecular formula C18H17NS and a molecular weight of 279.41 g/mol. Its IUPAC name is (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione.

Molecular Properties

Compound Name(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione
PubChem CID124861499
Molecular FormulaC18H17NS
Molecular Weight279.41 g/mol
Exact Mass279.11
IUPAC Name(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione
SMILESC=CC[C@]1(c2ccccc2)C(=S)N(C)c2ccccc21
InChIInChI=1S/C18H17NS/c1-3-13-18(14-9-5-4-6-10-14)15-11-7-8-12-16(15)19(2)17(18)20/h3-12H,1,13H2,2H3/t18-/m1/s1
InChIKeyIBBDTAIXUNJNKP-GOSISDBHSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-methyl-3-[(3S)-1-methyl-2-oxo-3-prop-2-enylindol-3-yl]-3-prop-2-enylindol-2-one
CID 102235966
3-(hydroxymethyl)-1-methyl-3-prop-2-enylindol-2-one
CID 132572568
(3S)-3-(2-hydroxy-5-methylphenyl)-1-methyl-3-prop-2-enylindol-2-one
CID 139191748
(3S)-1-methyl-3-phenyl-3-[(2E,4E)-5-phenylpenta-2,4-dienyl]indol-2-one
CID 139051089
3-(5-tert-butyl-2-hydroxyphenyl)-1-methyl-3-prop-2-enylindol-2-one
CID 139255179
2-methyl-4,5-diphenyl-4-prop-2-enylpyrazol-3-one
CID 102577871
2-phenyl-2-prop-2-enylindene-1,3-dione
CID 5121496
(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
CID 135035463
[(E)-3-[(3R)-1-methyl-2-oxo-3-phenylindol-3-yl]prop-1-enyl] 2,2-dimethylpropanoate
CID 134947646
9-ethyl-9-phenyl-10-(4-phenylphenyl)acridine
CID 71004140
2-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)acetamide
CID 11402284
(3R)-1-methyl-3-prop-2-enyl-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]indol-2-one
CID 139193545

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione?
The IUPAC name of (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione (CID 124861499) is (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione.
What is the SMILES notation for (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione?
The canonical SMILES for (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione is C=CC[C@]1(c2ccccc2)C(=S)N(C)c2ccccc21.
What is the InChIKey of (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione?
The InChIKey is IBBDTAIXUNJNKP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17NS/c1-3-13-18(14-9-5-4-6-10-14)15-11-7-8-12-16(15)19(2)17(18)20/h3-12H,1,13H2,2H3/t18-/m1/s1.
What are the key properties of (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione?
(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione has a molecular weight of 279.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione is sourced from PubChem (CID 124861499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).