2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile

C20H23N3O2S2 — CID 159271574

IUPAC2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile
SMILESCCS.Cc1cccc([N+](=O)[O-])c1C#N.Cc1sc2cccc(C)c2c1N
InChIInChI=1S/C10H11NS.C8H6N2O2.C2H6S/c1-6-4-3-5-8-9(6)10(11)7(2)12-8;1-6-3-2-4-8(10(11)12)7(6)5-9;1-2-3/h3-5H,11H2,1-2H3;2-4H,1H3;3H,2H2,1H3
InChIKeyKXTXLHGURVESBZ-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.81
Rot. Bonds1

About 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile

2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile (PubChem CID 159271574) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile.

Molecular Properties

Compound Name2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile
PubChem CID159271574
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile
SMILESCCS.Cc1cccc([N+](=O)[O-])c1C#N.Cc1sc2cccc(C)c2c1N
InChIInChI=1S/C10H11NS.C8H6N2O2.C2H6S/c1-6-4-3-5-8-9(6)10(11)7(2)12-8;1-6-3-2-4-8(10(11)12)7(6)5-9;1-2-3/h3-5H,11H2,1-2H3;2-4H,1H3;3H,2H2,1H3
InChIKeyKXTXLHGURVESBZ-UHFFFAOYSA-N
XLogP5.81
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile?
The IUPAC name of 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile (CID 159271574) is 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile.
What is the SMILES notation for 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile?
The canonical SMILES for 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile is CCS.Cc1cccc([N+](=O)[O-])c1C#N.Cc1sc2cccc(C)c2c1N.
What is the InChIKey of 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile?
The InChIKey is KXTXLHGURVESBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS.C8H6N2O2.C2H6S/c1-6-4-3-5-8-9(6)10(11)7(2)12-8;1-6-3-2-4-8(10(11)12)7(6)5-9;1-2-3/h3-5H,11H2,1-2H3;2-4H,1H3;3H,2H2,1H3.
What are the key properties of 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile?
2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile has a molecular weight of 401.56 g/mol, XLogP of 5.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-benzothiophen-3-amine;ethanethiol;2-methyl-6-nitrobenzonitrile is sourced from PubChem (CID 159271574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).