4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione

C12H23N3S — CID 81334733

IUPAC4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione
SMILESCCN(C)CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H23N3S/c1-6-14(5)7-8-15-10(12(2,3)4)9-13-11(15)16/h9H,6-8H2,1-5H3,(H,13,16)
InChIKeyVZHPFZPLQBWYAA-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.79
Rot. Bonds4

About 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione (PubChem CID 81334733) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione
PubChem CID81334733
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione
SMILESCCN(C)CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H23N3S/c1-6-14(5)7-8-15-10(12(2,3)4)9-13-11(15)16/h9H,6-8H2,1-5H3,(H,13,16)
InChIKeyVZHPFZPLQBWYAA-UHFFFAOYSA-N
XLogP2.79
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione (CID 81334733) is 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione is CCN(C)CCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione?
The InChIKey is VZHPFZPLQBWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-6-14(5)7-8-15-10(12(2,3)4)9-13-11(15)16/h9H,6-8H2,1-5H3,(H,13,16).
What are the key properties of 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione has a molecular weight of 241.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).