[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C15H21BrN2OS2 — CID 9461170

IUPAC[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C15H21BrN2OS2/c1-5-18(6-2)15(20)21-11(4)14(19)17-13-8-7-10(3)9-12(13)16/h7-9,11H,5-6H2,1-4H3,(H,17,19)/t11-/m1/s1
InChIKeyIONPCWCOZSVXJL-LLVKDONJSA-N
MW389.38 g/mol
LogP4.44
Rot. Bonds5

About [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 9461170) has the molecular formula C15H21BrN2OS2 and a molecular weight of 389.38 g/mol. Its IUPAC name is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID9461170
Molecular FormulaC15H21BrN2OS2
Molecular Weight389.38 g/mol
Exact Mass388.03
IUPAC Name[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(C)cc1Br
InChIInChI=1S/C15H21BrN2OS2/c1-5-18(6-2)15(20)21-11(4)14(19)17-13-8-7-10(3)9-12(13)16/h7-9,11H,5-6H2,1-4H3,(H,17,19)/t11-/m1/s1
InChIKeyIONPCWCOZSVXJL-LLVKDONJSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.44
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-chloro-4-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7841378
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461185
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
1-N-(2-bromo-4-methylphenyl)-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108979129
N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 86910231
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42972457
3-(2-bromo-4-methylphenyl)-1-ethyl-1-methylurea
CID 78917161
1-(2-bromo-4-methylphenyl)-3-[(2S)-pentan-2-yl]urea
CID 51928198
3-amino-N-(2-bromo-4-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877034

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 9461170) is [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C)C(=O)Nc1ccc(C)cc1Br.
What is the InChIKey of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is IONPCWCOZSVXJL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21BrN2OS2/c1-5-18(6-2)15(20)21-11(4)14(19)17-13-8-7-10(3)9-12(13)16/h7-9,11H,5-6H2,1-4H3,(H,17,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 389.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 9461170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).