1-(2-methylsulfonylethyl)indole-5-carbothioamide

C12H14N2O2S2 — CID 114016002

IUPAC1-(2-methylsulfonylethyl)indole-5-carbothioamide
SMILESCS(=O)(=O)CCn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C12H14N2O2S2/c1-18(15,16)7-6-14-5-4-9-8-10(12(13)17)2-3-11(9)14/h2-5,8H,6-7H2,1H3,(H2,13,17)
InChIKeyLNNNNZUNESKDMS-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.32
Rot. Bonds4

About 1-(2-methylsulfonylethyl)indole-5-carbothioamide

1-(2-methylsulfonylethyl)indole-5-carbothioamide (PubChem CID 114016002) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)indole-5-carbothioamide.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)indole-5-carbothioamide
PubChem CID114016002
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Name1-(2-methylsulfonylethyl)indole-5-carbothioamide
SMILESCS(=O)(=O)CCn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C12H14N2O2S2/c1-18(15,16)7-6-14-5-4-9-8-10(12(13)17)2-3-11(9)14/h2-5,8H,6-7H2,1H3,(H2,13,17)
InChIKeyLNNNNZUNESKDMS-UHFFFAOYSA-N
XLogP1.32
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)indole-5-carbothioamide?
The IUPAC name of 1-(2-methylsulfonylethyl)indole-5-carbothioamide (CID 114016002) is 1-(2-methylsulfonylethyl)indole-5-carbothioamide.
What is the SMILES notation for 1-(2-methylsulfonylethyl)indole-5-carbothioamide?
The canonical SMILES for 1-(2-methylsulfonylethyl)indole-5-carbothioamide is CS(=O)(=O)CCn1ccc2cc(C(N)=S)ccc21.
What is the InChIKey of 1-(2-methylsulfonylethyl)indole-5-carbothioamide?
The InChIKey is LNNNNZUNESKDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-18(15,16)7-6-14-5-4-9-8-10(12(13)17)2-3-11(9)14/h2-5,8H,6-7H2,1H3,(H2,13,17).
What are the key properties of 1-(2-methylsulfonylethyl)indole-5-carbothioamide?
1-(2-methylsulfonylethyl)indole-5-carbothioamide has a molecular weight of 282.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)indole-5-carbothioamide is sourced from PubChem (CID 114016002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).