3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione

C12H23N3OS — CID 64863562

IUPAC3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCN(C)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H23N3OS/c1-10(2)11-9-13-12(17)15(11)6-5-14(3)7-8-16-4/h9-10H,5-8H2,1-4H3,(H,13,17)
InChIKeyMNWGUHINUQVLHQ-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.25
Rot. Bonds7

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

3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863562) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863562
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCN(C)CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H23N3OS/c1-10(2)11-9-13-12(17)15(11)6-5-14(3)7-8-16-4/h9-10H,5-8H2,1-4H3,(H,13,17)
InChIKeyMNWGUHINUQVLHQ-UHFFFAOYSA-N
XLogP2.25
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64863562) is 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione is COCCN(C)CCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is MNWGUHINUQVLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-10(2)11-9-13-12(17)15(11)6-5-14(3)7-8-16-4/h9-10H,5-8H2,1-4H3,(H,13,17).
What are the key properties of 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 257.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).