7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide

C13H11ClN4OS — CID 54327677

IUPAC7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide
SMILESNC(=S)c1ncn2c1CNC(=O)c1c(CCl)cccc1-2
InChIInChI=1S/C13H11ClN4OS/c14-4-7-2-1-3-8-10(7)13(19)16-5-9-11(12(15)20)17-6-18(8)9/h1-3,6H,4-5H2,(H2,15,20)(H,16,19)
InChIKeySWCPCYRXHAGZBF-UHFFFAOYSA-N
MW306.78 g/mol
LogP1.49
Rot. Bonds2

About 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide

7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide (PubChem CID 54327677) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide.

Molecular Properties

Compound Name7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide
PubChem CID54327677
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide
SMILESNC(=S)c1ncn2c1CNC(=O)c1c(CCl)cccc1-2
InChIInChI=1S/C13H11ClN4OS/c14-4-7-2-1-3-8-10(7)13(19)16-5-9-11(12(15)20)17-6-18(8)9/h1-3,6H,4-5H2,(H2,15,20)(H,16,19)
InChIKeySWCPCYRXHAGZBF-UHFFFAOYSA-N
XLogP1.49
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide?
The IUPAC name of 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide (CID 54327677) is 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide.
What is the SMILES notation for 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide?
The canonical SMILES for 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide is NC(=S)c1ncn2c1CNC(=O)c1c(CCl)cccc1-2.
What is the InChIKey of 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide?
The InChIKey is SWCPCYRXHAGZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c14-4-7-2-1-3-8-10(7)13(19)16-5-9-11(12(15)20)17-6-18(8)9/h1-3,6H,4-5H2,(H2,15,20)(H,16,19).
What are the key properties of 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide?
7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide has a molecular weight of 306.78 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-6-oxo-4,5-dihydroimidazo[1,5-a][1,4]benzodiazepine-3-carbothioamide is sourced from PubChem (CID 54327677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).