2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide

C10H13IN2S — CID 19820492

IUPAC2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide
SMILESCSN1C=NCc2ccccc2C1.I
InChIInChI=1S/C10H12N2S.HI/c1-13-12-7-10-5-3-2-4-9(10)6-11-8-12;/h2-5,8H,6-7H2,1H3;1H
InChIKeyYZGVQHULQLZXEK-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.93
Rot. Bonds1

About 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide

2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide (PubChem CID 19820492) has the molecular formula C10H13IN2S and a molecular weight of 320.20 g/mol. Its IUPAC name is 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide.

Molecular Properties

Compound Name2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide
PubChem CID19820492
Molecular FormulaC10H13IN2S
Molecular Weight320.20 g/mol
Exact Mass319.98
IUPAC Name2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide
SMILESCSN1C=NCc2ccccc2C1.I
InChIInChI=1S/C10H12N2S.HI/c1-13-12-7-10-5-3-2-4-9(10)6-11-8-12;/h2-5,8H,6-7H2,1H3;1H
InChIKeyYZGVQHULQLZXEK-UHFFFAOYSA-N
XLogP2.93
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 90144630
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1-methyl-1-(4H-quinazolin-1-yl)hydrazine
CID 91620209
2-methyl-1-phenyl-1,5-dihydro-2,4-benzodiazepine
CID 86177757
1,4-dihydroisoquinoline;dihydrochloride
CID 143310535
(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7688638
2-(5-methylsulfanylpyridazin-4-yl)-1,3-dihydroisoindole
CID 175827609
1,3-dihydroisoindol-2-yl thiohypoiodite
CID 142287542
2-oxido-1,3-dihydroisoindole
CID 87431106
methyl 1,3-dihydroisoindole-2-carboximidate
CID 119090044
6-methylsulfanyl-13,15-dihydro-8H-phthalazino[2,3-c][1,3,4]benzotriazepine
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CID 145041620

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide?
The IUPAC name of 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide (CID 19820492) is 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide.
What is the SMILES notation for 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide?
The canonical SMILES for 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide is CSN1C=NCc2ccccc2C1.I.
What is the InChIKey of 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide?
The InChIKey is YZGVQHULQLZXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S.HI/c1-13-12-7-10-5-3-2-4-9(10)6-11-8-12;/h2-5,8H,6-7H2,1H3;1H.
What are the key properties of 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide?
2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide has a molecular weight of 320.20 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,5-dihydro-2,4-benzodiazepine;hydroiodide is sourced from PubChem (CID 19820492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).