[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C15H19N3OS2 — CID 8818665

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H19N3OS2/c1-4-18(5-2)15(20)21-11(3)14(19)17-13-9-7-6-8-12(13)10-16/h6-9,11H,4-5H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyZQUHDEWBAFYMMZ-LLVKDONJSA-N
MW321.47 g/mol
LogP3.25
Rot. Bonds5

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 8818665) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID8818665
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C15H19N3OS2/c1-4-18(5-2)15(20)21-11(3)14(19)17-13-9-7-6-8-12(13)10-16/h6-9,11H,4-5H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyZQUHDEWBAFYMMZ-LLVKDONJSA-N
XLogP3.25
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461185
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
N-(2-cyanophenyl)-2-propylsulfanylpropanamide
CID 43188543
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
CID 7841436
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461170
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461129
N-(2-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271243
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7841378
N-(2-cyanophenyl)-2-ethylsulfinylpropanamide
CID 64691502

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 8818665) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is ZQUHDEWBAFYMMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-4-18(5-2)15(20)21-11(3)14(19)17-13-9-7-6-8-12(13)10-16/h6-9,11H,4-5H2,1-3H3,(H,17,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 321.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).