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

C16H22N2O2S2 — CID 9461185

IUPAC[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C(C)=O
InChIInChI=1S/C16H22N2O2S2/c1-5-18(6-2)16(21)22-12(4)15(20)17-14-10-8-7-9-13(14)11(3)19/h7-10,12H,5-6H2,1-4H3,(H,17,20)/t12-/m1/s1
InChIKeyBUONQAWOQDRKDY-GFCCVEGCSA-N
MW338.50 g/mol
LogP3.58
Rot. Bonds6

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

[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 9461185) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID9461185
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C(C)=O
InChIInChI=1S/C16H22N2O2S2/c1-5-18(6-2)16(21)22-12(4)15(20)17-14-10-8-7-9-13(14)11(3)19/h7-10,12H,5-6H2,1-4H3,(H,17,20)/t12-/m1/s1
InChIKeyBUONQAWOQDRKDY-GFCCVEGCSA-N
XLogP3.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.58
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-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
CID 7841436
N,N-diethyl-2-(2-methylsulfanylpropanoylamino)benzamide
CID 47383171
[(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
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7841378
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818565
N-(2-acetylphenyl)-2-propylpentanamide
CID 113329842
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42972457
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
(2S)-N-(2-acetylphenyl)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]propanamide
CID 41187420

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 9461185) is [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccccc1C(C)=O.
What is the InChIKey of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is BUONQAWOQDRKDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-5-18(6-2)16(21)22-12(4)15(20)17-14-10-8-7-9-13(14)11(3)19/h7-10,12H,5-6H2,1-4H3,(H,17,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 338.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 9461185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).