[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate

C14H16N2OS2 — CID 2477838

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C
InChIInChI=1S/C14H16N2OS2/c1-9-13(10-6-4-5-7-11(10)15-9)12(17)8-19-14(18)16(2)3/h4-7,15H,8H2,1-3H3
InChIKeyBNZSPGQVRSVYNH-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.24
Rot. Bonds3

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 2477838) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID2477838
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C
InChIInChI=1S/C14H16N2OS2/c1-9-13(10-6-4-5-7-11(10)15-9)12(17)8-19-14(18)16(2)3/h4-7,15H,8H2,1-3H3
InChIKeyBNZSPGQVRSVYNH-UHFFFAOYSA-N
XLogP3.24
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.24
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

3-Acetylindole
CID 12802
Indole, 3-(dimethylaminoacetyl)-
CID 34863
2-Chloro-1-(2-methyl-1H-indol-3-yl)ethanone
CID 723221
3-(3-Dimethylaminopropionyl)indole
CID 32750
Indole, 3-((diethylamino)acetyl)-
CID 56375
3-Formyl-2-methylindole
CID 73166
1-(2-Phenyl-1H-indol-3-yl)ethanone
CID 613364
Brassicanal A
CID 443054
1-(2-methyl-1H-indol-3-yl)ethan-1-one
CID 285754
Cyclobrassinone
CID 405275
1-(2-methyl-1H-indol-3-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 753522
Carbazoquinocin C
CID 10335508

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 2477838) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1[nH]c2ccccc2c1C(=O)CSC(=S)N(C)C.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is BNZSPGQVRSVYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-9-13(10-6-4-5-7-11(10)15-9)12(17)8-19-14(18)16(2)3/h4-7,15H,8H2,1-3H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 292.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 2477838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).