2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid

C13H19N3O2S — CID 84758204

IUPAC2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid
SMILESCN(C)c1ccc(C(C(N)=S)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H19N3O2S/c1-15(2)10-6-4-9(5-7-10)12(13(14)19)16(3)8-11(17)18/h4-7,12H,8H2,1-3H3,(H2,14,19)(H,17,18)
InChIKeyGYHRBORZLKDMPO-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.10
Rot. Bonds6

About 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid

2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid (PubChem CID 84758204) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid
PubChem CID84758204
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid
SMILESCN(C)c1ccc(C(C(N)=S)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H19N3O2S/c1-15(2)10-6-4-9(5-7-10)12(13(14)19)16(3)8-11(17)18/h4-7,12H,8H2,1-3H3,(H2,14,19)(H,17,18)
InChIKeyGYHRBORZLKDMPO-UHFFFAOYSA-N
XLogP1.10
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide
CID 82122665
2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749651
2-[[2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749657
2-[carboxymethyl(methyl)amino]-2-(4-propan-2-ylphenyl)acetic acid
CID 84748660
2-[(2-methoxy-2-oxo-1-phenylethyl)-methylamino]acetic acid
CID 82345029
2-(4-tert-butylphenyl)-2-[carboxymethyl(methyl)amino]acetic acid
CID 84749156
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
2-[2-hydroxyethyl(methyl)amino]-2-phenylethanethioamide
CID 84749659
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]acetic acid
CID 82315419
3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
CID 82349136
2-[cyclopropyl-[1-[4-(dimethylamino)phenyl]ethyl]amino]acetic acid
CID 65058019

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid (CID 84758204) is 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid is CN(C)c1ccc(C(C(N)=S)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid?
The InChIKey is GYHRBORZLKDMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15(2)10-6-4-9(5-7-10)12(13(14)19)16(3)8-11(17)18/h4-7,12H,8H2,1-3H3,(H2,14,19)(H,17,18).
What are the key properties of 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid?
2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid is sourced from PubChem (CID 84758204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).