[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate

C16H16N4O2S2 — CID 6996163

IUPAC[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate
SMILESN#C[C@@H](C(=O)CSC(=S)N1CCOCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16N4O2S2/c17-9-11(15-18-12-3-1-2-4-13(12)19-15)14(21)10-24-16(23)20-5-7-22-8-6-20/h1-4,11H,5-8,10H2,(H,18,19)/t11-/m0/s1
InChIKeyWPFHIKFARCDNLG-NSHDSACASA-N
MW360.46 g/mol
LogP2.09
Rot. Bonds4

About [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate

[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate (PubChem CID 6996163) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate
PubChem CID6996163
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate
SMILESN#C[C@@H](C(=O)CSC(=S)N1CCOCC1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H16N4O2S2/c17-9-11(15-18-12-3-1-2-4-13(12)19-15)14(21)10-24-16(23)20-5-7-22-8-6-20/h1-4,11H,5-8,10H2,(H,18,19)/t11-/m0/s1
InChIKeyWPFHIKFARCDNLG-NSHDSACASA-N
XLogP2.09
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-[(2R)-oxolan-2-yl]butanenitrile
CID 94189112
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
CID 51079100
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775
(2S)-5-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
CID 7072115
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-3-oxopropanenitrile
CID 2999322
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
(2R)-2-(1H-benzimidazol-2-yl)-3-(furan-2-yl)-3-oxopropanenitrile
CID 6928339

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate?
The IUPAC name of [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate (CID 6996163) is [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate.
What is the SMILES notation for [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate?
The canonical SMILES for [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate is N#C[C@@H](C(=O)CSC(=S)N1CCOCC1)c1nc2ccccc2[nH]1.
What is the InChIKey of [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate?
The InChIKey is WPFHIKFARCDNLG-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N4O2S2/c17-9-11(15-18-12-3-1-2-4-13(12)19-15)14(21)10-24-16(23)20-5-7-22-8-6-20/h1-4,11H,5-8,10H2,(H,18,19)/t11-/m0/s1.
What are the key properties of [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate?
[(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate has a molecular weight of 360.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] morpholine-4-carbodithioate is sourced from PubChem (CID 6996163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).