2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione

C21H28N2O2S2 — CID 57221491

IUPAC2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione
SMILESCOc1cc2c(cc1OC)C(=S)N(CCC(C)(N)CCCc1cccs1)C2
InChIInChI=1S/C21H28N2O2S2/c1-21(22,8-4-6-16-7-5-11-27-16)9-10-23-14-15-12-18(24-2)19(25-3)13-17(15)20(23)26/h5,7,11-13H,4,6,8-10,14,22H2,1-3H3
InChIKeyOSZMXDRMFTVFDE-UHFFFAOYSA-N
MW404.60 g/mol
LogP4.39
Rot. Bonds9

About 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione

2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione (PubChem CID 57221491) has the molecular formula C21H28N2O2S2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione.

Molecular Properties

Compound Name2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione
PubChem CID57221491
Molecular FormulaC21H28N2O2S2
Molecular Weight404.60 g/mol
Exact Mass404.16
IUPAC Name2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione
SMILESCOc1cc2c(cc1OC)C(=S)N(CCC(C)(N)CCCc1cccs1)C2
InChIInChI=1S/C21H28N2O2S2/c1-21(22,8-4-6-16-7-5-11-27-16)9-10-23-14-15-12-18(24-2)19(25-3)13-17(15)20(23)26/h5,7,11-13H,4,6,8-10,14,22H2,1-3H3
InChIKeyOSZMXDRMFTVFDE-UHFFFAOYSA-N
XLogP4.39
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione?
The IUPAC name of 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione (CID 57221491) is 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione.
What is the SMILES notation for 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione?
The canonical SMILES for 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione is COc1cc2c(cc1OC)C(=S)N(CCC(C)(N)CCCc1cccs1)C2.
What is the InChIKey of 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione?
The InChIKey is OSZMXDRMFTVFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S2/c1-21(22,8-4-6-16-7-5-11-27-16)9-10-23-14-15-12-18(24-2)19(25-3)13-17(15)20(23)26/h5,7,11-13H,4,6,8-10,14,22H2,1-3H3.
What are the key properties of 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione?
2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione has a molecular weight of 404.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-methyl-6-thiophen-2-ylhexyl)-5,6-dimethoxy-3H-isoindole-1-thione is sourced from PubChem (CID 57221491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).