2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

C14H25N3O2S — CID 81336694

IUPAC2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCCN(CC)CC
InChIInChI=1S/C14H25N3O2S/c1-4-12-10-15-14(20-11-13(18)19)17(12)9-7-8-16(5-2)6-3/h10H,4-9,11H2,1-3H3,(H,18,19)
InChIKeyLARHKSBXQXJKGB-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.35
Rot. Bonds10

About 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid

2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81336694) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
PubChem CID81336694
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCCN(CC)CC
InChIInChI=1S/C14H25N3O2S/c1-4-12-10-15-14(20-11-13(18)19)17(12)9-7-8-16(5-2)6-3/h10H,4-9,11H2,1-3H3,(H,18,19)
InChIKeyLARHKSBXQXJKGB-UHFFFAOYSA-N
XLogP2.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid (CID 81336694) is 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1CCCN(CC)CC.
What is the InChIKey of 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is LARHKSBXQXJKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-12-10-15-14(20-11-13(18)19)17(12)9-7-8-16(5-2)6-3/h10H,4-9,11H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid?
2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 299.44 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(diethylamino)propyl]-5-ethylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).