2,3-benzodiazepine-3-carbothioic S-acid

C10H8N2OS — CID 22565457

IUPAC2,3-benzodiazepine-3-carbothioic S-acid
SMILESO=C(S)N1C=Cc2ccccc2C=N1
InChIInChI=1S/C10H8N2OS/c13-10(14)12-6-5-8-3-1-2-4-9(8)7-11-12/h1-7H,(H,13,14)
InChIKeyOWRNEBHRZAWIQG-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.36
Rot. Bonds

About 2,3-benzodiazepine-3-carbothioic S-acid

2,3-benzodiazepine-3-carbothioic S-acid (PubChem CID 22565457) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2,3-benzodiazepine-3-carbothioic S-acid.

Molecular Properties

Compound Name2,3-benzodiazepine-3-carbothioic S-acid
PubChem CID22565457
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2,3-benzodiazepine-3-carbothioic S-acid
SMILESO=C(S)N1C=Cc2ccccc2C=N1
InChIInChI=1S/C10H8N2OS/c13-10(14)12-6-5-8-3-1-2-4-9(8)7-11-12/h1-7H,(H,13,14)
InChIKeyOWRNEBHRZAWIQG-UHFFFAOYSA-N
XLogP2.36
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-benzodiazepine-3-carbothioic S-acid?
The IUPAC name of 2,3-benzodiazepine-3-carbothioic S-acid (CID 22565457) is 2,3-benzodiazepine-3-carbothioic S-acid.
What is the SMILES notation for 2,3-benzodiazepine-3-carbothioic S-acid?
The canonical SMILES for 2,3-benzodiazepine-3-carbothioic S-acid is O=C(S)N1C=Cc2ccccc2C=N1.
What is the InChIKey of 2,3-benzodiazepine-3-carbothioic S-acid?
The InChIKey is OWRNEBHRZAWIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c13-10(14)12-6-5-8-3-1-2-4-9(8)7-11-12/h1-7H,(H,13,14).
What are the key properties of 2,3-benzodiazepine-3-carbothioic S-acid?
2,3-benzodiazepine-3-carbothioic S-acid has a molecular weight of 204.25 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-benzodiazepine-3-carbothioic S-acid is sourced from PubChem (CID 22565457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).