methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate

C13H23N3O2S — CID 107781786

IUPACmethyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
SMILESCCNC(C)(CCCCSc1ncc[nH]1)C(=O)OC
InChIInChI=1S/C13H23N3O2S/c1-4-16-13(2,11(17)18-3)7-5-6-10-19-12-14-8-9-15-12/h8-9,16H,4-7,10H2,1-3H3,(H,14,15)
InChIKeyTZPVKSQINIUPSG-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.21
Rot. Bonds9

About methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate

methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate (PubChem CID 107781786) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
PubChem CID107781786
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate
SMILESCCNC(C)(CCCCSc1ncc[nH]1)C(=O)OC
InChIInChI=1S/C13H23N3O2S/c1-4-16-13(2,11(17)18-3)7-5-6-10-19-12-14-8-9-15-12/h8-9,16H,4-7,10H2,1-3H3,(H,14,15)
InChIKeyTZPVKSQINIUPSG-UHFFFAOYSA-N
XLogP2.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate
CID 114000941
methyl 2-(ethylamino)-2-methyl-6-pyrazin-2-ylsulfanylhexanoate
CID 63381624
methyl 3-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylpropanoate
CID 103351434
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106832428
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
methyl 2-(ethylamino)-2-methyl-5-(2-methylfuran-3-yl)sulfanylpentanoate
CID 107782200
N-ethyl-5-(1H-imidazol-2-ylsulfanyl)pentan-2-amine
CID 107784010
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?
The IUPAC name of methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate (CID 107781786) is methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate.
What is the SMILES notation for methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?
The canonical SMILES for methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate is CCNC(C)(CCCCSc1ncc[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?
The InChIKey is TZPVKSQINIUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-16-13(2,11(17)18-3)7-5-6-10-19-12-14-8-9-15-12/h8-9,16H,4-7,10H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate?
methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate has a molecular weight of 285.41 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethylamino)-6-(1H-imidazol-2-ylsulfanyl)-2-methylhexanoate is sourced from PubChem (CID 107781786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).