(5S)-5-methyl-5H-1,3-diazepine

C6H8N2 — CID 142351675

IUPAC(5S)-5-methyl-5H-1,3-diazepine
SMILESC[C@H]1C=CN=CN=C1
InChIInChI=1S/C6H8N2/c1-6-2-3-7-5-8-4-6/h2-6H,1H3/t6-/m0/s1
InChIKeyXYXIJZKHJDJNNC-LURJTMIESA-N
MW108.14 g/mol
LogP1.25
Rot. Bonds

About (5S)-5-methyl-5H-1,3-diazepine

(5S)-5-methyl-5H-1,3-diazepine (PubChem CID 142351675) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is (5S)-5-methyl-5H-1,3-diazepine.

Molecular Properties

Compound Name(5S)-5-methyl-5H-1,3-diazepine
PubChem CID142351675
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name(5S)-5-methyl-5H-1,3-diazepine
SMILESC[C@H]1C=CN=CN=C1
InChIInChI=1S/C6H8N2/c1-6-2-3-7-5-8-4-6/h2-6H,1H3/t6-/m0/s1
InChIKeyXYXIJZKHJDJNNC-LURJTMIESA-N
XLogP1.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-fluoro-5-methyl-1,3-diazepine
CID 145348431
N-[(E)-3-methylbut-1-enyl]ethanimine
CID 14792735
5H-1,3-diazepin-2-amine
CID 54203326
N-ethylidene-N'-[(Z)-prop-1-enyl]methanimidamide
CID 88925224
N'-[(Z)-but-1-enyl]-N-ethylidenemethanimidamide
CID 88996354
5,5-Dimethyl-1,3-diazepine
CID 89049693
N-[(Z)-3-methylbut-1-enyl]ethanimine
CID 89175542
Metformin Impurity 60
CID 117981163
2-Chloro-5,5-dimethyl-1,3-diazepine
CID 123165665
N-[(Z)-3-methylbut-1-enyl]propan-1-imine
CID 123166867
N-[(E)-3-methylbut-1-enyl]propan-1-imine
CID 123225473
5H-1,3-diazepine
CID 123312103

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5H-1,3-diazepine?
The IUPAC name of (5S)-5-methyl-5H-1,3-diazepine (CID 142351675) is (5S)-5-methyl-5H-1,3-diazepine.
What is the SMILES notation for (5S)-5-methyl-5H-1,3-diazepine?
The canonical SMILES for (5S)-5-methyl-5H-1,3-diazepine is C[C@H]1C=CN=CN=C1.
What is the InChIKey of (5S)-5-methyl-5H-1,3-diazepine?
The InChIKey is XYXIJZKHJDJNNC-LURJTMIESA-N. The full InChI is InChI=1S/C6H8N2/c1-6-2-3-7-5-8-4-6/h2-6H,1H3/t6-/m0/s1.
What are the key properties of (5S)-5-methyl-5H-1,3-diazepine?
(5S)-5-methyl-5H-1,3-diazepine has a molecular weight of 108.14 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5H-1,3-diazepine is sourced from PubChem (CID 142351675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).