[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C16H25N3OS2 — CID 42989770

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H25N3OS2/c1-6-19(7-2)16(21)22-12(3)15(20)17-13-8-10-14(11-9-13)18(4)5/h8-12H,6-7H2,1-5H3,(H,17,20)
InChIKeyMTTKPRZTKSQIAG-UHFFFAOYSA-N
MW339.53 g/mol
LogP3.44
Rot. Bonds6

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 42989770) has the molecular formula C16H25N3OS2 and a molecular weight of 339.53 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID42989770
Molecular FormulaC16H25N3OS2
Molecular Weight339.53 g/mol
Exact Mass339.14
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H25N3OS2/c1-6-19(7-2)16(21)22-12(3)15(20)17-13-8-10-14(11-9-13)18(4)5/h8-12H,6-7H2,1-5H3,(H,17,20)
InChIKeyMTTKPRZTKSQIAG-UHFFFAOYSA-N
XLogP3.44
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 7753295
2-butylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 78762031
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461185
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818310
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461129
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461170
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 8818276
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
N'-[4-(dimethylamino)phenyl]-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965752

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 42989770) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is MTTKPRZTKSQIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS2/c1-6-19(7-2)16(21)22-12(3)15(20)17-13-8-10-14(11-9-13)18(4)5/h8-12H,6-7H2,1-5H3,(H,17,20).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 339.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 42989770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).