2,7-dimethyl-1,2-dihydroazepine-5-thione

C8H11NS — CID 126728245

IUPAC2,7-dimethyl-1,2-dihydroazepine-5-thione
SMILESCC1=CC(=S)C=CC(C)N1
InChIInChI=1S/C8H11NS/c1-6-3-4-8(10)5-7(2)9-6/h3-6,9H,1-2H3
InChIKeyRZPQDDRFUAWGMS-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.81
Rot. Bonds

About 2,7-dimethyl-1,2-dihydroazepine-5-thione

2,7-dimethyl-1,2-dihydroazepine-5-thione (PubChem CID 126728245) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2,7-dimethyl-1,2-dihydroazepine-5-thione.

Molecular Properties

Compound Name2,7-dimethyl-1,2-dihydroazepine-5-thione
PubChem CID126728245
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2,7-dimethyl-1,2-dihydroazepine-5-thione
SMILESCC1=CC(=S)C=CC(C)N1
InChIInChI=1S/C8H11NS/c1-6-3-4-8(10)5-7(2)9-6/h3-6,9H,1-2H3
InChIKeyRZPQDDRFUAWGMS-UHFFFAOYSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-1,2-dihydroazepine-5-thione?
The IUPAC name of 2,7-dimethyl-1,2-dihydroazepine-5-thione (CID 126728245) is 2,7-dimethyl-1,2-dihydroazepine-5-thione.
What is the SMILES notation for 2,7-dimethyl-1,2-dihydroazepine-5-thione?
The canonical SMILES for 2,7-dimethyl-1,2-dihydroazepine-5-thione is CC1=CC(=S)C=CC(C)N1.
What is the InChIKey of 2,7-dimethyl-1,2-dihydroazepine-5-thione?
The InChIKey is RZPQDDRFUAWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-3-4-8(10)5-7(2)9-6/h3-6,9H,1-2H3.
What are the key properties of 2,7-dimethyl-1,2-dihydroazepine-5-thione?
2,7-dimethyl-1,2-dihydroazepine-5-thione has a molecular weight of 153.25 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-1,2-dihydroazepine-5-thione is sourced from PubChem (CID 126728245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).