(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C12H15N3O2S — CID 97357776

IUPAC(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(N)ccc2NC1=O
InChIInChI=1S/C12H15N3O2S/c1-18-5-4-10-12(17)14-9-3-2-7(13)6-8(9)11(16)15-10/h2-3,6,10H,4-5,13H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyRTUUAPVOCVTARP-JTQLQIEISA-N
MW265.34 g/mol
LogP1.07
Rot. Bonds3

About (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 97357776) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID97357776
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(N)ccc2NC1=O
InChIInChI=1S/C12H15N3O2S/c1-18-5-4-10-12(17)14-9-3-2-7(13)6-8(9)11(16)15-10/h2-3,6,10H,4-5,13H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyRTUUAPVOCVTARP-JTQLQIEISA-N
XLogP1.07
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 97357776) is (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CSCC[C@@H]1NC(=O)c2cc(N)ccc2NC1=O.
What is the InChIKey of (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is RTUUAPVOCVTARP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-18-5-4-10-12(17)14-9-3-2-7(13)6-8(9)11(16)15-10/h2-3,6,10H,4-5,13H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 265.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-amino-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 97357776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).