3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione

C11H20N2O2S — CID 64864920

IUPAC3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCOCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H20N2O2S/c1-9(2)10-8-12-11(16)13(10)4-5-15-7-6-14-3/h8-9H,4-7H2,1-3H3,(H,12,16)
InChIKeyDDSNQMGWGXAZLR-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.33
Rot. Bonds7

About 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864920) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864920
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCOCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H20N2O2S/c1-9(2)10-8-12-11(16)13(10)4-5-15-7-6-14-3/h8-9H,4-7H2,1-3H3,(H,12,16)
InChIKeyDDSNQMGWGXAZLR-UHFFFAOYSA-N
XLogP2.33
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 12519159
CID 12519159
CID 64863377
CID 64863377
CID 81335925
CID 81335925
CID 105905340
CID 105905340
CID 114126849
CID 114126849
CID 12519162
CID 12519162
CID 64862789
CID 64862789
CID 64862790
CID 64862790
CID 64863162
CID 64863162
CID 64863189
CID 64863189
CID 64863371
CID 64863371
CID 64863562
CID 64863562

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64864920) is 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is COCCOCCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is DDSNQMGWGXAZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-9(2)10-8-12-11(16)13(10)4-5-15-7-6-14-3/h8-9H,4-7H2,1-3H3,(H,12,16).
What are the key properties of 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 244.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).