2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

C12H20N4O3S — CID 83114588

IUPAC2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCNC(=O)N(C)C
InChIInChI=1S/C12H20N4O3S/c1-4-9-7-14-12(20-8-10(17)18)16(9)6-5-13-11(19)15(2)3/h7H,4-6,8H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyLKRLBUFFGLYTLL-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.89
Rot. Bonds7

About 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 83114588) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID83114588
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCNC(=O)N(C)C
InChIInChI=1S/C12H20N4O3S/c1-4-9-7-14-12(20-8-10(17)18)16(9)6-5-13-11(19)15(2)3/h7H,4-6,8H2,1-3H3,(H,13,19)(H,17,18)
InChIKeyLKRLBUFFGLYTLL-UHFFFAOYSA-N
XLogP0.89
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81336694
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 82944217
2-[5-ethyl-1-(4-imidazol-1-ylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 81345227
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-[5-ethyl-1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 115991383
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-[5-ethyl-1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337581
2-[5-ethyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 106038664
2-[5-ethyl-1-[(6-methyl-2-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337418
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336568
2-[5-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 106376072
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 83114588) is 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1CCNC(=O)N(C)C.
What is the InChIKey of 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is LKRLBUFFGLYTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-9-7-14-12(20-8-10(17)18)16(9)6-5-13-11(19)15(2)3/h7H,4-6,8H2,1-3H3,(H,13,19)(H,17,18).
What are the key properties of 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 300.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 83114588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).