1-methyl-6-nitrobenzo[cd]indole-2-thione

C12H8N2O2S — CID 139774611

IUPAC1-methyl-6-nitrobenzo[cd]indole-2-thione
SMILESCN1C(=S)c2cccc3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C12H8N2O2S/c1-13-10-6-5-9(14(15)16)7-3-2-4-8(11(7)10)12(13)17/h2-6H,1H3
InChIKeyKNUAPHPJJCQUCH-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.87
Rot. Bonds1

About 1-methyl-6-nitrobenzo[cd]indole-2-thione

1-methyl-6-nitrobenzo[cd]indole-2-thione (PubChem CID 139774611) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-methyl-6-nitrobenzo[cd]indole-2-thione.

Molecular Properties

Compound Name1-methyl-6-nitrobenzo[cd]indole-2-thione
PubChem CID139774611
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name1-methyl-6-nitrobenzo[cd]indole-2-thione
SMILESCN1C(=S)c2cccc3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C12H8N2O2S/c1-13-10-6-5-9(14(15)16)7-3-2-4-8(11(7)10)12(13)17/h2-6H,1H3
InChIKeyKNUAPHPJJCQUCH-UHFFFAOYSA-N
XLogP2.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-nitrobenzo[cd]indole-2-thione?
The IUPAC name of 1-methyl-6-nitrobenzo[cd]indole-2-thione (CID 139774611) is 1-methyl-6-nitrobenzo[cd]indole-2-thione.
What is the SMILES notation for 1-methyl-6-nitrobenzo[cd]indole-2-thione?
The canonical SMILES for 1-methyl-6-nitrobenzo[cd]indole-2-thione is CN1C(=S)c2cccc3c([N+](=O)[O-])ccc1c23.
What is the InChIKey of 1-methyl-6-nitrobenzo[cd]indole-2-thione?
The InChIKey is KNUAPHPJJCQUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S/c1-13-10-6-5-9(14(15)16)7-3-2-4-8(11(7)10)12(13)17/h2-6H,1H3.
What are the key properties of 1-methyl-6-nitrobenzo[cd]indole-2-thione?
1-methyl-6-nitrobenzo[cd]indole-2-thione has a molecular weight of 244.28 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-nitrobenzo[cd]indole-2-thione is sourced from PubChem (CID 139774611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).