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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Related Compounds

4-tert-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazole-2-thione
CID 81335659
4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 106006024
3-[(5-ethylthiophen-2-yl)methyl]-1H-imidazole-2-thione
CID 106005743
4-tert-butyl-3-(pyridin-3-ylmethyl)-1H-imidazole-2-thione
CID 81339422
4-tert-butyl-3-(2-ethoxyethyl)-1H-imidazole-2-thione
CID 81335761
4-tert-butyl-3-[2-[ethyl(methyl)amino]ethyl]-1H-imidazole-2-thione
CID 81334733
2,5-diethylthiophene
CID 521294
methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 81334592
4-tert-butyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
CID 104592061
1-[(5-ethylthiophen-2-yl)methyl]-2H-tetrazole-5-thione
CID 106005973
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 106005983
4-tert-butyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-imidazole-2-thione
CID 81334856

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).