[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C14H18ClFN2OS2 — CID 7841378

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2OS2/c1-4-18(5-2)14(20)21-9(3)13(19)17-12-7-6-10(16)8-11(12)15/h6-9H,4-5H2,1-3H3,(H,17,19)/t9-/m1/s1
InChIKeyGAIDVAAEIMRAPW-SECBINFHSA-N
MW348.90 g/mol
LogP4.17
Rot. Bonds5

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 7841378) has the molecular formula C14H18ClFN2OS2 and a molecular weight of 348.90 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID7841378
Molecular FormulaC14H18ClFN2OS2
Molecular Weight348.90 g/mol
Exact Mass348.05
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2OS2/c1-4-18(5-2)14(20)21-9(3)13(19)17-12-7-6-10(16)8-11(12)15/h6-9H,4-5H2,1-3H3,(H,17,19)/t9-/m1/s1
InChIKeyGAIDVAAEIMRAPW-SECBINFHSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461129
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] N,N-diethylcarbamodithioate
CID 7841436
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461170
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
(2R)-2-benzylsulfanyl-N-(2-chloro-4-fluorophenyl)propanamide
CID 7377182
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42972457
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109
N-(2-chloro-4-fluorophenyl)-2-(4-fluoroanilino)propanamide
CID 51167752
(2R,3S)-N-(2-chloro-4-fluorophenyl)-3-methyl-2-phenylpentanamide
CID 25477648

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 7841378) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is GAIDVAAEIMRAPW-SECBINFHSA-N. The full InChI is InChI=1S/C14H18ClFN2OS2/c1-4-18(5-2)14(20)21-9(3)13(19)17-12-7-6-10(16)8-11(12)15/h6-9H,4-5H2,1-3H3,(H,17,19)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 348.90 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).