4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione

C14H20N2S2 — CID 106006013

IUPAC4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione
SMILESCCc1ccc(Cn2c(C(C)(C)C)c[nH]c2=S)s1
InChIInChI=1S/C14H20N2S2/c1-5-10-6-7-11(18-10)9-16-12(14(2,3)4)8-15-13(16)17/h6-8H,5,9H2,1-4H3,(H,15,17)
InChIKeySZEQCMSSTCGSDI-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.52
Rot. Bonds3

About 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione

4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione (PubChem CID 106006013) has the molecular formula C14H20N2S2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione
PubChem CID106006013
Molecular FormulaC14H20N2S2
Molecular Weight280.46 g/mol
Exact Mass280.11
IUPAC Name4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione
SMILESCCc1ccc(Cn2c(C(C)(C)C)c[nH]c2=S)s1
InChIInChI=1S/C14H20N2S2/c1-5-10-6-7-11(18-10)9-16-12(14(2,3)4)8-15-13(16)17/h6-8H,5,9H2,1-4H3,(H,15,17)
InChIKeySZEQCMSSTCGSDI-UHFFFAOYSA-N
XLogP4.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.52
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-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione (CID 106006013) is 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione is CCc1ccc(Cn2c(C(C)(C)C)c[nH]c2=S)s1.
What is the InChIKey of 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is SZEQCMSSTCGSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S2/c1-5-10-6-7-11(18-10)9-16-12(14(2,3)4)8-15-13(16)17/h6-8H,5,9H2,1-4H3,(H,15,17).
What are the key properties of 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 280.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106006013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).