methyl 5-methyl-3H-azepine-3-carboximidothioate

C9H12N2S — CID 142225884

IUPACmethyl 5-methyl-3H-azepine-3-carboximidothioate
SMILES[H]/N=C(\SC)C1C=NC=CC(C)=C1
InChIInChI=1S/C9H12N2S/c1-7-3-4-11-6-8(5-7)9(10)12-2/h3-6,8,10H,1-2H3/b10-9-
InChIKeyVAVWTEGQUFRVIF-KTKRTIGZSA-N
MW180.28 g/mol
LogP2.49
Rot. Bonds1

About methyl 5-methyl-3H-azepine-3-carboximidothioate

methyl 5-methyl-3H-azepine-3-carboximidothioate (PubChem CID 142225884) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is methyl 5-methyl-3H-azepine-3-carboximidothioate.

Molecular Properties

Compound Namemethyl 5-methyl-3H-azepine-3-carboximidothioate
PubChem CID142225884
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Namemethyl 5-methyl-3H-azepine-3-carboximidothioate
SMILES[H]/N=C(\SC)C1C=NC=CC(C)=C1
InChIInChI=1S/C9H12N2S/c1-7-3-4-11-6-8(5-7)9(10)12-2/h3-6,8,10H,1-2H3/b10-9-
InChIKeyVAVWTEGQUFRVIF-KTKRTIGZSA-N
XLogP2.49
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-Ethenyl-3,3-dimethyl-6-methylsulfanylazepine
CID 143288910

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3H-azepine-3-carboximidothioate?
The IUPAC name of methyl 5-methyl-3H-azepine-3-carboximidothioate (CID 142225884) is methyl 5-methyl-3H-azepine-3-carboximidothioate.
What is the SMILES notation for methyl 5-methyl-3H-azepine-3-carboximidothioate?
The canonical SMILES for methyl 5-methyl-3H-azepine-3-carboximidothioate is [H]/N=C(\SC)C1C=NC=CC(C)=C1.
What is the InChIKey of methyl 5-methyl-3H-azepine-3-carboximidothioate?
The InChIKey is VAVWTEGQUFRVIF-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H12N2S/c1-7-3-4-11-6-8(5-7)9(10)12-2/h3-6,8,10H,1-2H3/b10-9-.
What are the key properties of methyl 5-methyl-3H-azepine-3-carboximidothioate?
methyl 5-methyl-3H-azepine-3-carboximidothioate has a molecular weight of 180.28 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3H-azepine-3-carboximidothioate is sourced from PubChem (CID 142225884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).