4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid

C10H10N2OS — CID 87758009

IUPAC4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid
SMILESO=C(S)N1CCc2ccccc2C=N1
InChIInChI=1S/C10H10N2OS/c13-10(14)12-6-5-8-3-1-2-4-9(8)7-11-12/h1-4,7H,5-6H2,(H,13,14)
InChIKeyLHSADCIPIMTZPK-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.93
Rot. Bonds

About 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid

4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid (PubChem CID 87758009) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid.

Molecular Properties

Compound Name4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid
PubChem CID87758009
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid
SMILESO=C(S)N1CCc2ccccc2C=N1
InChIInChI=1S/C10H10N2OS/c13-10(14)12-6-5-8-3-1-2-4-9(8)7-11-12/h1-4,7H,5-6H2,(H,13,14)
InChIKeyLHSADCIPIMTZPK-UHFFFAOYSA-N
XLogP1.93
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.93
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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Related Compounds

3-methyl-4,5-dihydro-2,3-benzodiazepine
CID 53232186
2,3-benzodiazepine-3-carbothioic S-acid
CID 22565457
1H-phthalazin-2-amine
CID 54178795
N-(1H-phthalazin-2-yl)-N-propanoylpropanamide
CID 67693179
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
3,4-dihydroisoquinoline;sulfane
CID 87761448
CID 134948241
CID 134948241
3,4-dihydronaphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 102580684
3-sulfanyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107030708
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
2,3-dihydroindole-1-carbothioic S-acid;propanamide
CID 87347076
2,2-difluoro-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 103515726

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid?
The IUPAC name of 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid (CID 87758009) is 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid.
What is the SMILES notation for 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid?
The canonical SMILES for 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid is O=C(S)N1CCc2ccccc2C=N1.
What is the InChIKey of 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid?
The InChIKey is LHSADCIPIMTZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c13-10(14)12-6-5-8-3-1-2-4-9(8)7-11-12/h1-4,7H,5-6H2,(H,13,14).
What are the key properties of 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid?
4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid has a molecular weight of 206.27 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-2,3-benzodiazepine-3-carbothioic S-acid is sourced from PubChem (CID 87758009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).