[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate

C19H18N2OS2 — CID 7554680

IUPAC[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H18N2OS2/c1-21(2)19(23)24-18(13-8-4-3-5-9-13)17(22)15-12-20-16-11-7-6-10-14(15)16/h3-12,18,20H,1-2H3/t18-/m1/s1
InChIKeyJQYVLJSVAXNITQ-GOSISDBHSA-N
MW354.50 g/mol
LogP4.67
Rot. Bonds4

About [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate

[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate (PubChem CID 7554680) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate
PubChem CID7554680
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C19H18N2OS2/c1-21(2)19(23)24-18(13-8-4-3-5-9-13)17(22)15-12-20-16-11-7-6-10-14(15)16/h3-12,18,20H,1-2H3/t18-/m1/s1
InChIKeyJQYVLJSVAXNITQ-GOSISDBHSA-N
XLogP4.67
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
CID 42915336
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8892178
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 40789603
1-(1H-indol-3-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylethanone
CID 3988594
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066829
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7605811
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate (CID 7554680) is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)S[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate?
The InChIKey is JQYVLJSVAXNITQ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-21(2)19(23)24-18(13-8-4-3-5-9-13)17(22)15-12-20-16-11-7-6-10-14(15)16/h3-12,18,20H,1-2H3/t18-/m1/s1.
What are the key properties of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate?
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate has a molecular weight of 354.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 7554680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).