3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate

C10H17N3O2S — CID 175597376

IUPAC3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(CC1=CN[C@H](C=S)N1)C(=O)[O-]
InChIInChI=1S/C10H17N3O2S/c1-13(2,3)8(10(14)15)4-7-5-11-9(6-16)12-7/h5-6,8-9,11-12H,4H2,1-3H3/t8?,9-/m0/s1
InChIKeyOMPJXDOSLCDHFA-GKAPJAKFSA-N
MW243.33 g/mol
LogP-1.44
Rot. Bonds5

About 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate

3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate (PubChem CID 175597376) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate
PubChem CID175597376
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)C(CC1=CN[C@H](C=S)N1)C(=O)[O-]
InChIInChI=1S/C10H17N3O2S/c1-13(2,3)8(10(14)15)4-7-5-11-9(6-16)12-7/h5-6,8-9,11-12H,4H2,1-3H3/t8?,9-/m0/s1
InChIKeyOMPJXDOSLCDHFA-GKAPJAKFSA-N
XLogP-1.44
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate
CID 58542492
3-(3,4-dihydroxyphenyl)-2-(trimethylazaniumyl)propanoate
CID 162806885
3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 53251114
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
CID 87320329
(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
CID 76764121
2-(dimethylamino)butanoic acid;2-(trimethylazaniumyl)butanoate
CID 159913511
azane;2-[tris(carboxymethyl)azaniumyl]butanoate
CID 173074972
(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate
CID 162812058
(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate
CID 159298584
(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate
CID 154731275
3-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)propanoate
CID 122612020
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate?
The IUPAC name of 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate (CID 175597376) is 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)C(CC1=CN[C@H](C=S)N1)C(=O)[O-].
What is the InChIKey of 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate?
The InChIKey is OMPJXDOSLCDHFA-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-13(2,3)8(10(14)15)4-7-5-11-9(6-16)12-7/h5-6,8-9,11-12H,4H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate?
3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate has a molecular weight of 243.33 g/mol, XLogP of -1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 175597376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).