ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate

C21H23NOS2 — CID 153391802

IUPACethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate
SMILESCC.Cc1cc(C)c(C(=O)SC(=S)n2ccc3ccccc32)c(C)c1
InChIInChI=1S/C19H17NOS2.C2H6/c1-12-10-13(2)17(14(3)11-12)18(21)23-19(22)20-9-8-15-6-4-5-7-16(15)20;1-2/h4-11H,1-3H3;1-2H3
InChIKeyQLGSPTZIUYLIGY-UHFFFAOYSA-N
MW369.56 g/mol
LogP6.30
Rot. Bonds1

About ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate

ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate (PubChem CID 153391802) has the molecular formula C21H23NOS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate.

Molecular Properties

Compound Nameethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate
PubChem CID153391802
Molecular FormulaC21H23NOS2
Molecular Weight369.56 g/mol
Exact Mass369.12
IUPAC Nameethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate
SMILESCC.Cc1cc(C)c(C(=O)SC(=S)n2ccc3ccccc32)c(C)c1
InChIInChI=1S/C19H17NOS2.C2H6/c1-12-10-13(2)17(14(3)11-12)18(21)23-19(22)20-9-8-15-6-4-5-7-16(15)20;1-2/h4-11H,1-3H3;1-2H3
InChIKeyQLGSPTZIUYLIGY-UHFFFAOYSA-N
XLogP6.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

indol-1-yl-(4-methylphenyl)methanone
CID 10955526
1-indol-1-ylethanone;hydrochloride
CID 21333501
1-indol-1-yl-2-methylpropan-1-one
CID 12637473
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
N-(2,5-dimethylphenyl)-4-indol-1-yl-4-oxobutanamide
CID 84552820
5,7-dimethylindole-1-carbothioamide
CID 91417032
ethane;1-methylindole;oxalyl dichloride
CID 90879364
2,2-dichloro-1-indol-1-ylethanone
CID 15325054
fluoro indole-1-carboxylate
CID 129249849
[1-(5-bromoindole-1-carbothioyl)sulfanyl-2-methyl-1-oxopropan-2-yl] acetate
CID 146297923
[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone;hydrochloride
CID 175227644
ethane;1-methylindole
CID 91600075

Frequently Asked Questions

What is the IUPAC name of ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate?
The IUPAC name of ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate (CID 153391802) is ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate.
What is the SMILES notation for ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate?
The canonical SMILES for ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate is CC.Cc1cc(C)c(C(=O)SC(=S)n2ccc3ccccc32)c(C)c1.
What is the InChIKey of ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate?
The InChIKey is QLGSPTZIUYLIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS2.C2H6/c1-12-10-13(2)17(14(3)11-12)18(21)23-19(22)20-9-8-15-6-4-5-7-16(15)20;1-2/h4-11H,1-3H3;1-2H3.
What are the key properties of ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate?
ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate has a molecular weight of 369.56 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-(indole-1-carbothioyl) 2,4,6-trimethylbenzenecarbothioate is sourced from PubChem (CID 153391802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).