methyl N-(1H-indol-3-ylmethyl)carbamodithioate

C11H12N2S2 — CID 3035211

IUPACmethyl N-(1H-indol-3-ylmethyl)carbamodithioate
SMILESCSC(=S)NCc1c[nH]c2ccccc12
InChIInChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKeyQYKQWFZDEDFELK-UHFFFAOYSA-N
MW236.37 g/mol
LogP2.91
Rot. Bonds2

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

methyl N-(1H-indol-3-ylmethyl)carbamodithioate (PubChem CID 3035211) has the molecular formula C11H12N2S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is methyl N-(1H-indol-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(1H-indol-3-ylmethyl)carbamodithioate
PubChem CID3035211
Molecular FormulaC11H12N2S2
Molecular Weight236.37 g/mol
Exact Mass236.04
IUPAC Namemethyl N-(1H-indol-3-ylmethyl)carbamodithioate
SMILESCSC(=S)NCc1c[nH]c2ccccc12
InChIInChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
InChIKeyQYKQWFZDEDFELK-UHFFFAOYSA-N
XLogP2.91
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', '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-(1H-indol-3-ylmethyl)carbamodithioate?
The IUPAC name of methyl N-(1H-indol-3-ylmethyl)carbamodithioate (CID 3035211) is methyl N-(1H-indol-3-ylmethyl)carbamodithioate.
What is the SMILES notation for methyl N-(1H-indol-3-ylmethyl)carbamodithioate?
The canonical SMILES for methyl N-(1H-indol-3-ylmethyl)carbamodithioate is CSC(=S)NCc1c[nH]c2ccccc12.
What is the InChIKey of methyl N-(1H-indol-3-ylmethyl)carbamodithioate?
The InChIKey is QYKQWFZDEDFELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14).
What are the key properties of methyl N-(1H-indol-3-ylmethyl)carbamodithioate?
methyl N-(1H-indol-3-ylmethyl)carbamodithioate has a molecular weight of 236.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1H-indol-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 3035211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).