(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde

C11H12N2OS — CID 849653

IUPAC(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde
SMILESC[C@@H]1CN(C=O)c2ccccc2NC1=S
InChIInChI=1S/C11H12N2OS/c1-8-6-13(7-14)10-5-3-2-4-9(10)12-11(8)15/h2-5,7-8H,6H2,1H3,(H,12,15)/t8-/m1/s1
InChIKeyOHFUCZDYOBISQU-MRVPVSSYSA-N
MW220.30 g/mol
LogP2.04
Rot. Bonds1

About (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde

(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde (PubChem CID 849653) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde
PubChem CID849653
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde
SMILESC[C@@H]1CN(C=O)c2ccccc2NC1=S
InChIInChI=1S/C11H12N2OS/c1-8-6-13(7-14)10-5-3-2-4-9(10)12-11(8)15/h2-5,7-8H,6H2,1H3,(H,12,15)/t8-/m1/s1
InChIKeyOHFUCZDYOBISQU-MRVPVSSYSA-N
XLogP2.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde?
The IUPAC name of (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde (CID 849653) is (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde.
What is the SMILES notation for (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde?
The canonical SMILES for (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde is C[C@@H]1CN(C=O)c2ccccc2NC1=S.
What is the InChIKey of (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde?
The InChIKey is OHFUCZDYOBISQU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-8-6-13(7-14)10-5-3-2-4-9(10)12-11(8)15/h2-5,7-8H,6H2,1H3,(H,12,15)/t8-/m1/s1.
What are the key properties of (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde?
(3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde has a molecular weight of 220.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde is sourced from PubChem (CID 849653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).