[(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate

C19H26N2OS2 — CID 11360465

IUPAC[(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H]1CCC[C@H]2[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2OS2/c1-3-20(4-2)19(23)24-16-12-8-11-15-17(16)18(22)21(15)13-14-9-6-5-7-10-14/h5-7,9-10,15-17H,3-4,8,11-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyYUARTSDCZPNVLN-ULQDDVLXSA-N
MW362.56 g/mol
LogP3.93
Rot. Bonds5

About [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate

[(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 11360465) has the molecular formula C19H26N2OS2 and a molecular weight of 362.56 g/mol. Its IUPAC name is [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate
PubChem CID11360465
Molecular FormulaC19H26N2OS2
Molecular Weight362.56 g/mol
Exact Mass362.15
IUPAC Name[(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H]1CCC[C@H]2[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C19H26N2OS2/c1-3-20(4-2)19(23)24-16-12-8-11-15-17(16)18(22)21(15)13-14-9-6-5-7-10-14/h5-7,9-10,15-17H,3-4,8,11-13H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyYUARTSDCZPNVLN-ULQDDVLXSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190976
[(1R,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate
CID 135015328
cis-7-(1-Methylethenyl)-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 22217562
1-Benzyl-3-benzylsulfanyl-3-methyl-4-(2-methylpropyl)azetidin-2-one
CID 14416382
(1S,6S)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 59089985
6-Phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 601132
(6S,7S)-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10491530
(6S,7S)-7-ethenyl-3,3-dimethyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10564203
(6S,7S)-3,3-dimethyl-6-phenyl-7-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10708450
(6S,7S)-7-ethenyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10752896
(6S,7S)-6-phenyl-7-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10801276
7-Butylsulfanyl-6-phenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10852271

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate (CID 11360465) is [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H]1CCC[C@H]2[C@@H]1C(=O)N2Cc1ccccc1.
What is the InChIKey of [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is YUARTSDCZPNVLN-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H26N2OS2/c1-3-20(4-2)19(23)24-16-12-8-11-15-17(16)18(22)21(15)13-14-9-6-5-7-10-14/h5-7,9-10,15-17H,3-4,8,11-13H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate?
[(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 362.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S)-7-benzyl-8-oxo-7-azabicyclo[4.2.0]octan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 11360465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).