N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide

C13H19N3OS — CID 82122665

IUPACN-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(C(N)=S)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3OS/c1-9(17)16(4)12(13(14)18)10-5-7-11(8-6-10)15(2)3/h5-8,12H,1-4H3,(H2,14,18)
InChIKeyVFNWMLDKZYNCTP-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.56
Rot. Bonds4

About N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide

N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide (PubChem CID 82122665) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide
PubChem CID82122665
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(C(N)=S)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3OS/c1-9(17)16(4)12(13(14)18)10-5-7-11(8-6-10)15(2)3/h5-8,12H,1-4H3,(H2,14,18)
InChIKeyVFNWMLDKZYNCTP-UHFFFAOYSA-N
XLogP1.56
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84758204
S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate
CID 12656517
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
2-[1-[4-(dimethylamino)phenyl]ethylamino]propanamide
CID 43777083
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate
CID 101373466
2-(dimethylamino)-2-(4-nitrophenyl)ethanethioamide
CID 84749796
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 63702709
methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
CID 58583827
2-[4-(dimethylamino)phenyl]-2-hydrazinylacetic acid
CID 82126690

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide?
The IUPAC name of N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide (CID 82122665) is N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide?
The canonical SMILES for N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide is CC(=O)N(C)C(C(N)=S)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide?
The InChIKey is VFNWMLDKZYNCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9(17)16(4)12(13(14)18)10-5-7-11(8-6-10)15(2)3/h5-8,12H,1-4H3,(H2,14,18).
What are the key properties of N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide?
N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide has a molecular weight of 265.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide is sourced from PubChem (CID 82122665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).