1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone

C12H14N2OS — CID 715888

IUPAC1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1C[C@H](C)C(=S)Nc2ccccc21
InChIInChI=1S/C12H14N2OS/c1-8-7-14(9(2)15)11-6-4-3-5-10(11)13-12(8)16/h3-6,8H,7H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeySEKLLXUEKZGXLL-QMMMGPOBSA-N
MW234.32 g/mol
LogP2.43
Rot. Bonds

About 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone

1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone (PubChem CID 715888) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
PubChem CID715888
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1C[C@H](C)C(=S)Nc2ccccc21
InChIInChI=1S/C12H14N2OS/c1-8-7-14(9(2)15)11-6-4-3-5-10(11)13-12(8)16/h3-6,8H,7H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeySEKLLXUEKZGXLL-QMMMGPOBSA-N
XLogP2.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone with MolForge

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Related Compounds

(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde
CID 849653
(3S)-5-acetyl-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 143013487
(3S)-5-acetyl-3-prop-1-ynyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 71022235
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
ethyl 2-[(3R)-3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoacetate
CID 40961208
1-[3-(trimethylsilylmethyl)-2,3-dihydroindol-1-yl]ethanone
CID 122202357
3-methyl-5-(pyridine-3-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 43837352
(3S)-5-(4-acetylbenzoyl)-3-amino-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 118076604
1-(2,9,19-triazatetracyclo[9.8.0.03,8.012,18]nonadeca-1(11),3,5,7,12,14,16,18-octaen-9-yl)ethanone
CID 14639457
cyclopentyl-(3-methyl-2,3-dihydroindol-1-yl)methanone
CID 110751863
3-methyl-3,4-dihydro-2H-quinoxaline-1-carboxamide;dihydrochloride
CID 173103301

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone (CID 715888) is 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone is CC(=O)N1C[C@H](C)C(=S)Nc2ccccc21.
What is the InChIKey of 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone?
The InChIKey is SEKLLXUEKZGXLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-7-14(9(2)15)11-6-4-3-5-10(11)13-12(8)16/h3-6,8H,7H2,1-2H3,(H,13,16)/t8-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone?
1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone has a molecular weight of 234.32 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone is sourced from PubChem (CID 715888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).