7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione

C12H16N2OS — CID 23241535

IUPAC7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione
SMILESCOc1ccc2c(c1)NC(C)CC(=S)N2C
InChIInChI=1S/C12H16N2OS/c1-8-6-12(16)14(2)11-5-4-9(15-3)7-10(11)13-8/h4-5,7-8,13H,6H2,1-3H3
InChIKeyPBCKRYDOTWAIPI-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.66
Rot. Bonds1

About 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione

7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione (PubChem CID 23241535) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione
PubChem CID23241535
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione
SMILESCOc1ccc2c(c1)NC(C)CC(=S)N2C
InChIInChI=1S/C12H16N2OS/c1-8-6-12(16)14(2)11-5-4-9(15-3)7-10(11)13-8/h4-5,7-8,13H,6H2,1-3H3
InChIKeyPBCKRYDOTWAIPI-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione?
The IUPAC name of 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione (CID 23241535) is 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione.
What is the SMILES notation for 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione?
The canonical SMILES for 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione is COc1ccc2c(c1)NC(C)CC(=S)N2C.
What is the InChIKey of 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione?
The InChIKey is PBCKRYDOTWAIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-6-12(16)14(2)11-5-4-9(15-3)7-10(11)13-8/h4-5,7-8,13H,6H2,1-3H3.
What are the key properties of 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione?
7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione has a molecular weight of 236.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 23241535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).