methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate

C11H14N2S2 — CID 89003399

IUPACmethyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate
SMILESCSC(=S)NCC1Cc2ccccc2N1
InChIInChI=1S/C11H14N2S2/c1-15-11(14)12-7-9-6-8-4-2-3-5-10(8)13-9/h2-5,9,13H,6-7H2,1H3,(H,12,14)
InChIKeyJWXUJVLPNINKGV-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.26
Rot. Bonds2

About methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate

methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate (PubChem CID 89003399) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate
PubChem CID89003399
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC Namemethyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate
SMILESCSC(=S)NCC1Cc2ccccc2N1
InChIInChI=1S/C11H14N2S2/c1-15-11(14)12-7-9-6-8-4-2-3-5-10(8)13-9/h2-5,9,13H,6-7H2,1H3,(H,12,14)
InChIKeyJWXUJVLPNINKGV-UHFFFAOYSA-N
XLogP2.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamate
CID 131227813
N-[[(2S)-2,3-dihydro-1H-indol-2-yl]methyl]propan-2-amine
CID 130522123
2-(2,3-dihydro-1H-indol-2-yl)propan-2-ol
CID 14668660
[(2S)-2,3-dihydro-1H-indol-2-yl]methanamine
CID 82667971
(2S)-2-(iodomethyl)-2,3-dihydro-1H-indole
CID 26338665
N-(2,3-dihydro-1H-indol-2-ylmethyl)octan-1-amine
CID 115568741
3-(2,3-dihydro-1H-indol-2-yl)propan-1-ol
CID 10976039
1-(2,3-dihydro-1H-indol-2-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 80567600
(2R)-2-benzyl-2,3-dihydro-1H-indole
CID 71608217
(2R)-2-prop-2-enyl-2,3-dihydro-1H-indole
CID 1380957
N-[[(2S)-2,3-dihydro-1H-indol-2-yl]methyl]-2-methylpyrazol-3-amine
CID 112737176
2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-indole
CID 115104067

Frequently Asked Questions

What is the IUPAC name of methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate?
The IUPAC name of methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate (CID 89003399) is methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate.
What is the SMILES notation for methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate?
The canonical SMILES for methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate is CSC(=S)NCC1Cc2ccccc2N1.
What is the InChIKey of methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate?
The InChIKey is JWXUJVLPNINKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-15-11(14)12-7-9-6-8-4-2-3-5-10(8)13-9/h2-5,9,13H,6-7H2,1H3,(H,12,14).
What are the key properties of methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate?
methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate has a molecular weight of 238.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamodithioate is sourced from PubChem (CID 89003399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).