3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine

C12H10N2S — CID 142468841

IUPAC3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine
SMILESCC1C=Nc2sc3ccccc3c2C=N1
InChIInChI=1S/C12H10N2S/c1-8-6-14-12-10(7-13-8)9-4-2-3-5-11(9)15-12/h2-8H,1H3
InChIKeyFCKXLRYLVHROIR-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.42
Rot. Bonds

About 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine

3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine (PubChem CID 142468841) has the molecular formula C12H10N2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine
PubChem CID142468841
Molecular FormulaC12H10N2S
Molecular Weight214.29 g/mol
Exact Mass214.06
IUPAC Name3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine
SMILESCC1C=Nc2sc3ccccc3c2C=N1
InChIInChI=1S/C12H10N2S/c1-8-6-14-12-10(7-13-8)9-4-2-3-5-11(9)15-12/h2-8H,1H3
InChIKeyFCKXLRYLVHROIR-UHFFFAOYSA-N
XLogP3.42
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1]benzothiolo[3,2-c][1,2]thiazole
CID 14933191
bis(dibenzothiophene);ethane
CID 143921746
6H-[1]benzothiolo[3,2-c][1]benzazepine;hydrochloride
CID 143017928
dibenzothiophene;methane
CID 162233710
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
2-bromo-3-methyl-3,4-dihydrodibenzothiophene
CID 146554864
5-chloro-6-(2-fluoro-1-benzothiophen-3-yl)-N-methyl-5,6-dihydro-1H-pyrimidin-2-imine
CID 137019948
8-thia-10,14-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10,11,13-heptaene
CID 130388816
4-[(3E,5Z)-8-methylnona-3,5,7-trien-3-yl]dibenzothiophene
CID 155327571
(1R)-1-ethyl-1-methyl-2H-[1]benzothiolo[3,2-d][1,3]oxazol-1-ium-2-amine
CID 170184304
2-ethyl-3,4,5-trimethyl-6-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 91230054
dibenzothiophene;formaldehyde
CID 20556925

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine?
The IUPAC name of 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine (CID 142468841) is 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine.
What is the SMILES notation for 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine?
The canonical SMILES for 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine is CC1C=Nc2sc3ccccc3c2C=N1.
What is the InChIKey of 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine?
The InChIKey is FCKXLRYLVHROIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S/c1-8-6-14-12-10(7-13-8)9-4-2-3-5-11(9)15-12/h2-8H,1H3.
What are the key properties of 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine?
3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine has a molecular weight of 214.29 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3H-[1]benzothiolo[2,3-e][1,4]diazepine is sourced from PubChem (CID 142468841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).