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

C13H25N3S — CID 81334856

IUPAC4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione
SMILESCC(C)N(C)CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H25N3S/c1-10(2)15(6)7-8-16-11(13(3,4)5)9-14-12(16)17/h9-10H,7-8H2,1-6H3,(H,14,17)
InChIKeySASKGLLIJWLQGD-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.18
Rot. Bonds4

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

4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione (PubChem CID 81334856) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione
PubChem CID81334856
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione
SMILESCC(C)N(C)CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H25N3S/c1-10(2)15(6)7-8-16-11(13(3,4)5)9-14-12(16)17/h9-10H,7-8H2,1-6H3,(H,14,17)
InChIKeySASKGLLIJWLQGD-UHFFFAOYSA-N
XLogP3.18
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.18
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-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione (CID 81334856) is 4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione is CC(C)N(C)CCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione?
The InChIKey is SASKGLLIJWLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-10(2)15(6)7-8-16-11(13(3,4)5)9-14-12(16)17/h9-10H,7-8H2,1-6H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione has a molecular weight of 255.43 g/mol, XLogP of 3.18, 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-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).