(4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate

C15H17N3O2S2 — CID 10520810

IUPAC(4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate
SMILESCC1=Nc2ccccc2NC(=O)C1SC(=S)N1CCOCC1
InChIInChI=1S/C15H17N3O2S2/c1-10-13(22-15(21)18-6-8-20-9-7-18)14(19)17-12-5-3-2-4-11(12)16-10/h2-5,13H,6-9H2,1H3,(H,17,19)
InChIKeyHYBJTLTYSCCAJH-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.45
Rot. Bonds1

About (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate

(4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate (PubChem CID 10520810) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate.

Molecular Properties

Compound Name(4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate
PubChem CID10520810
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name(4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate
SMILESCC1=Nc2ccccc2NC(=O)C1SC(=S)N1CCOCC1
InChIInChI=1S/C15H17N3O2S2/c1-10-13(22-15(21)18-6-8-20-9-7-18)14(19)17-12-5-3-2-4-11(12)16-10/h2-5,13H,6-9H2,1H3,(H,17,19)
InChIKeyHYBJTLTYSCCAJH-UHFFFAOYSA-N
XLogP2.45
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Morpholin-4-ylthioxomethyl)quinoxalin-2-ol
CID 729493
(2-Anilino-2-oxoethyl) morpholine-4-carbodithioate
CID 10266595
N-(2-morpholin-4-ylphenyl)-2-[4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135977987
4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 176051388
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-morpholin-4-ylphenyl)acetamide
CID 3882010
2-(3-Hydroxyquinoxalin-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 4251059
[2-oxo-2-(2-piperidin-1-ylanilino)ethyl] N,N-dimethylcarbamodithioate
CID 5164926
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7753295
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7753296
3-methylsulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 7922331
2-[(5R)-2-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 8251436
2-[(5S)-2-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 8251444

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate?
The IUPAC name of (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate (CID 10520810) is (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate.
What is the SMILES notation for (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate?
The canonical SMILES for (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate is CC1=Nc2ccccc2NC(=O)C1SC(=S)N1CCOCC1.
What is the InChIKey of (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate?
The InChIKey is HYBJTLTYSCCAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-10-13(22-15(21)18-6-8-20-9-7-18)14(19)17-12-5-3-2-4-11(12)16-10/h2-5,13H,6-9H2,1H3,(H,17,19).
What are the key properties of (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate?
(4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate has a molecular weight of 335.45 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl) morpholine-4-carbodithioate is sourced from PubChem (CID 10520810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).