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

C14H18N2O2S2 — CID 107920480

IUPAC1-(2-propylsulfonylethyl)indole-5-carbothioamide
SMILESCCCS(=O)(=O)CCn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C14H18N2O2S2/c1-2-8-20(17,18)9-7-16-6-5-11-10-12(14(15)19)3-4-13(11)16/h3-6,10H,2,7-9H2,1H3,(H2,15,19)
InChIKeyFGNYQBWLYFEOHB-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.10
Rot. Bonds6

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

1-(2-propylsulfonylethyl)indole-5-carbothioamide (PubChem CID 107920480) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(2-propylsulfonylethyl)indole-5-carbothioamide.

Molecular Properties

Compound Name1-(2-propylsulfonylethyl)indole-5-carbothioamide
PubChem CID107920480
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name1-(2-propylsulfonylethyl)indole-5-carbothioamide
SMILESCCCS(=O)(=O)CCn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C14H18N2O2S2/c1-2-8-20(17,18)9-7-16-6-5-11-10-12(14(15)19)3-4-13(11)16/h3-6,10H,2,7-9H2,1H3,(H2,15,19)
InChIKeyFGNYQBWLYFEOHB-UHFFFAOYSA-N
XLogP2.10
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
5-bromo-1-(2-propylsulfonylethyl)indole
CID 106731628
1-(2-ethylsulfonylethyl)indole-5-carboxylic acid
CID 55230604
1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
CID 114016010
2-(5-carbamothioylindol-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 107920508
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
2-[1-(2-propylsulfonylethyl)indol-6-yl]ethanamine
CID 106720970
1-[1-(2-ethylsulfonylethyl)indol-5-yl]propan-2-amine
CID 102917550
2-(5-carbamothioylindol-1-yl)-N-cyclopropylacetamide
CID 107920614
1-(2-propylsulfonylethyl)indole-6-carbonitrile
CID 107917116
1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide
CID 107920598

Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonylethyl)indole-5-carbothioamide?
The IUPAC name of 1-(2-propylsulfonylethyl)indole-5-carbothioamide (CID 107920480) is 1-(2-propylsulfonylethyl)indole-5-carbothioamide.
What is the SMILES notation for 1-(2-propylsulfonylethyl)indole-5-carbothioamide?
The canonical SMILES for 1-(2-propylsulfonylethyl)indole-5-carbothioamide is CCCS(=O)(=O)CCn1ccc2cc(C(N)=S)ccc21.
What is the InChIKey of 1-(2-propylsulfonylethyl)indole-5-carbothioamide?
The InChIKey is FGNYQBWLYFEOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-2-8-20(17,18)9-7-16-6-5-11-10-12(14(15)19)3-4-13(11)16/h3-6,10H,2,7-9H2,1H3,(H2,15,19).
What are the key properties of 1-(2-propylsulfonylethyl)indole-5-carbothioamide?
1-(2-propylsulfonylethyl)indole-5-carbothioamide has a molecular weight of 310.44 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylethyl)indole-5-carbothioamide is sourced from PubChem (CID 107920480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).