(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione

C11H14N2OS — CID 87090554

IUPAC(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
SMILESCOc1ccc2c(c1)NC[C@H](C)C(=S)N2
InChIInChI=1S/C11H14N2OS/c1-7-6-12-10-5-8(14-2)3-4-9(10)13-11(7)15/h3-5,7,12H,6H2,1-2H3,(H,13,15)/t7-/m0/s1
InChIKeyOZIDEDOFVMSUKI-ZETCQYMHSA-N
MW222.31 g/mol
LogP2.50
Rot. Bonds1

About (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione

(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione (PubChem CID 87090554) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione.

Molecular Properties

Compound Name(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
PubChem CID87090554
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
SMILESCOc1ccc2c(c1)NC[C@H](C)C(=S)N2
InChIInChI=1S/C11H14N2OS/c1-7-6-12-10-5-8(14-2)3-4-9(10)13-11(7)15/h3-5,7,12H,6H2,1-2H3,(H,13,15)/t7-/m0/s1
InChIKeyOZIDEDOFVMSUKI-ZETCQYMHSA-N
XLogP2.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 106110899
5-methoxy-2-methyl-2,3-dihydro-1H-benzimidazole
CID 143474953
(4S)-7-methoxy-4-methyl-1,2,3,4-tetrahydroquinoline
CID 96629809
7-methoxy-3,4-dihydro-1H-quinazoline-2-thione
CID 84773181
7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83217347
8-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218286
5-methoxy-2,3-dihydro-1H-indole-3-carbaldehyde
CID 89159810
3-(1-adamantyl)-5-methoxy-2,3-dihydro-1H-indole
CID 106985853
6-methoxy-1,2,3,4-tetrahydroquinolin-3-ol;hydrochloride
CID 105469275
7-methoxy-1-methyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine
CID 136817259
3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308841

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione?
The IUPAC name of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione (CID 87090554) is (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione.
What is the SMILES notation for (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione?
The canonical SMILES for (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione is COc1ccc2c(c1)NC[C@H](C)C(=S)N2.
What is the InChIKey of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione?
The InChIKey is OZIDEDOFVMSUKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-7-6-12-10-5-8(14-2)3-4-9(10)13-11(7)15/h3-5,7,12H,6H2,1-2H3,(H,13,15)/t7-/m0/s1.
What are the key properties of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione?
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione has a molecular weight of 222.31 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione is sourced from PubChem (CID 87090554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).