7,7-dimethyl-1H-1,3-diazepine-2-thione

C7H10N2S — CID 163791705

IUPAC7,7-dimethyl-1H-1,3-diazepine-2-thione
SMILESCC1(C)C=CC=NC(=S)N1
InChIInChI=1S/C7H10N2S/c1-7(2)4-3-5-8-6(10)9-7/h3-5H,1-2H3,(H,9,10)
InChIKeyMXINNFGDIJPOCO-UHFFFAOYSA-N
MW154.24 g/mol
LogP1.28
Rot. Bonds

About 7,7-dimethyl-1H-1,3-diazepine-2-thione

7,7-dimethyl-1H-1,3-diazepine-2-thione (PubChem CID 163791705) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 7,7-dimethyl-1H-1,3-diazepine-2-thione.

Molecular Properties

Compound Name7,7-dimethyl-1H-1,3-diazepine-2-thione
PubChem CID163791705
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name7,7-dimethyl-1H-1,3-diazepine-2-thione
SMILESCC1(C)C=CC=NC(=S)N1
InChIInChI=1S/C7H10N2S/c1-7(2)4-3-5-8-6(10)9-7/h3-5H,1-2H3,(H,9,10)
InChIKeyMXINNFGDIJPOCO-UHFFFAOYSA-N
XLogP1.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.28
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 7,7-dimethyl-1H-1,3-diazepine-2-thione?
The IUPAC name of 7,7-dimethyl-1H-1,3-diazepine-2-thione (CID 163791705) is 7,7-dimethyl-1H-1,3-diazepine-2-thione.
What is the SMILES notation for 7,7-dimethyl-1H-1,3-diazepine-2-thione?
The canonical SMILES for 7,7-dimethyl-1H-1,3-diazepine-2-thione is CC1(C)C=CC=NC(=S)N1.
What is the InChIKey of 7,7-dimethyl-1H-1,3-diazepine-2-thione?
The InChIKey is MXINNFGDIJPOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c1-7(2)4-3-5-8-6(10)9-7/h3-5H,1-2H3,(H,9,10).
What are the key properties of 7,7-dimethyl-1H-1,3-diazepine-2-thione?
7,7-dimethyl-1H-1,3-diazepine-2-thione has a molecular weight of 154.24 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1H-1,3-diazepine-2-thione is sourced from PubChem (CID 163791705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).