2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid

C9H14N4O3S — CID 83114817

IUPAC2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCNC(N)=O
InChIInChI=1S/C9H14N4O3S/c1-6-4-12-9(17-5-7(14)15)13(6)3-2-11-8(10)16/h4H,2-3,5H2,1H3,(H,14,15)(H3,10,11,16)
InChIKeyMVCXWWSXDZZABJ-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.04
Rot. Bonds6

About 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid

2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 83114817) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID83114817
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCNC(N)=O
InChIInChI=1S/C9H14N4O3S/c1-6-4-12-9(17-5-7(14)15)13(6)3-2-11-8(10)16/h4H,2-3,5H2,1H3,(H,14,15)(H3,10,11,16)
InChIKeyMVCXWWSXDZZABJ-UHFFFAOYSA-N
XLogP0.04
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337247
2-[5-methyl-1-(2-piperidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337239
2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-(1,5-dimethylimidazol-2-yl)sulfanylacetic acid
CID 81336663
2-[5-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 81336413
2-[1-(2-imidazol-1-ylethyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336550
2-[1-[2-(dimethylcarbamoylamino)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 83114588
2-[5-methyl-1-(3-morpholin-4-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81337385
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid (CID 83114817) is 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1CCNC(N)=O.
What is the InChIKey of 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is MVCXWWSXDZZABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-6-4-12-9(17-5-7(14)15)13(6)3-2-11-8(10)16/h4H,2-3,5H2,1H3,(H,14,15)(H3,10,11,16).
What are the key properties of 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 258.30 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 83114817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).