3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C13H10N4OS — CID 10423256

IUPAC3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(N=C=S)ncn2-c2ccccc2C1=O
InChIInChI=1S/C13H10N4OS/c1-16-6-11-12(15-8-19)14-7-17(11)10-5-3-2-4-9(10)13(16)18/h2-5,7H,6H2,1H3
InChIKeyXNEJKHBSRCNKLQ-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.19
Rot. Bonds1

About 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 10423256) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID10423256
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(N=C=S)ncn2-c2ccccc2C1=O
InChIInChI=1S/C13H10N4OS/c1-16-6-11-12(15-8-19)14-7-17(11)10-5-3-2-4-9(10)13(16)18/h2-5,7H,6H2,1H3
InChIKeyXNEJKHBSRCNKLQ-UHFFFAOYSA-N
XLogP2.19
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 10423256) is 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(N=C=S)ncn2-c2ccccc2C1=O.
What is the InChIKey of 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is XNEJKHBSRCNKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-16-6-11-12(15-8-19)14-7-17(11)10-5-3-2-4-9(10)13(16)18/h2-5,7H,6H2,1H3.
What are the key properties of 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 270.32 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isothiocyanato-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10423256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).