4-methyl-1,2-dihydroazepine-7-thione

C7H9NS — CID 143071845

IUPAC4-methyl-1,2-dihydroazepine-7-thione
SMILESCC1=CCNC(=S)C=C1
InChIInChI=1S/C7H9NS/c1-6-2-3-7(9)8-5-4-6/h2-4H,5H2,1H3,(H,8,9)
InChIKeyABOBQZBKEOUGRI-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.42
Rot. Bonds

About 4-methyl-1,2-dihydroazepine-7-thione

4-methyl-1,2-dihydroazepine-7-thione (PubChem CID 143071845) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 4-methyl-1,2-dihydroazepine-7-thione.

Molecular Properties

Compound Name4-methyl-1,2-dihydroazepine-7-thione
PubChem CID143071845
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name4-methyl-1,2-dihydroazepine-7-thione
SMILESCC1=CCNC(=S)C=C1
InChIInChI=1S/C7H9NS/c1-6-2-3-7(9)8-5-4-6/h2-4H,5H2,1H3,(H,8,9)
InChIKeyABOBQZBKEOUGRI-UHFFFAOYSA-N
XLogP1.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-methyl-1,2-dihydroazepine-7-thione?
The IUPAC name of 4-methyl-1,2-dihydroazepine-7-thione (CID 143071845) is 4-methyl-1,2-dihydroazepine-7-thione.
What is the SMILES notation for 4-methyl-1,2-dihydroazepine-7-thione?
The canonical SMILES for 4-methyl-1,2-dihydroazepine-7-thione is CC1=CCNC(=S)C=C1.
What is the InChIKey of 4-methyl-1,2-dihydroazepine-7-thione?
The InChIKey is ABOBQZBKEOUGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-6-2-3-7(9)8-5-4-6/h2-4H,5H2,1H3,(H,8,9).
What are the key properties of 4-methyl-1,2-dihydroazepine-7-thione?
4-methyl-1,2-dihydroazepine-7-thione has a molecular weight of 139.22 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2-dihydroazepine-7-thione is sourced from PubChem (CID 143071845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).