4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile

C15H17N3OS — CID 104849743

IUPAC4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C15H17N3OS/c1-15(2,3)13-9-17-14(20)18(13)11-6-5-10(8-16)7-12(11)19-4/h5-7,9H,1-4H3,(H,17,20)
InChIKeyGAZDNVIQNARDNC-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.71
Rot. Bonds2

About 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile

4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile (PubChem CID 104849743) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile
PubChem CID104849743
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C15H17N3OS/c1-15(2,3)13-9-17-14(20)18(13)11-6-5-10(8-16)7-12(11)19-4/h5-7,9H,1-4H3,(H,17,20)
InChIKeyGAZDNVIQNARDNC-UHFFFAOYSA-N
XLogP3.71
TPSA53.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione
CID 103416306
4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
CID 81339504
4-tert-butyl-3-(5-chloro-2-methylphenyl)-1H-imidazole-2-thione
CID 81337759
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244
1-(4-cyano-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 104847958
4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile
CID 64863946
4-tert-butyl-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 81338926
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274
4-(5-amino-2-methylbenzimidazol-1-yl)-3-methoxybenzonitrile
CID 104850058
3-methoxy-4-sulfanylbenzonitrile
CID 4713200

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile?
The IUPAC name of 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile (CID 104849743) is 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile is COc1cc(C#N)ccc1-n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile?
The InChIKey is GAZDNVIQNARDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-15(2,3)13-9-17-14(20)18(13)11-6-5-10(8-16)7-12(11)19-4/h5-7,9H,1-4H3,(H,17,20).
What are the key properties of 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile?
4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile has a molecular weight of 287.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 104849743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).