2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid

C13H23N3O2S — CID 114139519

IUPAC2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCCN(C)C(C)C)c(SCC(=O)O)n1
InChIInChI=1S/C13H23N3O2S/c1-10(2)15(4)6-5-7-16-8-11(3)14-13(16)19-9-12(17)18/h8,10H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyHKHBLFXLBCCEIA-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.10
Rot. Bonds8

About 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 114139519) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID114139519
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCCN(C)C(C)C)c(SCC(=O)O)n1
InChIInChI=1S/C13H23N3O2S/c1-10(2)15(4)6-5-7-16-8-11(3)14-13(16)19-9-12(17)18/h8,10H,5-7,9H2,1-4H3,(H,17,18)
InChIKeyHKHBLFXLBCCEIA-UHFFFAOYSA-N
XLogP2.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[4-methyl-1-[2-(3-methylbutoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337245
2-[4-methyl-1-(3-phenylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81344281
2-[1-[3-[methyl(propan-2-yl)amino]propyl]tetrazol-5-yl]sulfanylacetic acid
CID 114139243
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-[3-(butan-2-ylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337578
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[1-(2-imidazol-1-ylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336459
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343802
2-[4-methyl-1-[2-(3-methylphenyl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81337005

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid (CID 114139519) is 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid is Cc1cn(CCCN(C)C(C)C)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is HKHBLFXLBCCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-10(2)15(4)6-5-7-16-8-11(3)14-13(16)19-9-12(17)18/h8,10H,5-7,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[3-[methyl(propan-2-yl)amino]propyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114139519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).