N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide

C15H19N3OS — CID 81338080

IUPACN-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C(C)(C)C)c[nH]c2=S)c1
InChIInChI=1S/C15H19N3OS/c1-10(19)17-11-6-5-7-12(8-11)18-13(15(2,3)4)9-16-14(18)20/h5-9H,1-4H3,(H,16,20)(H,17,19)
InChIKeyDBSDGTVLKWUZGF-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.79
Rot. Bonds2

About N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide

N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide (PubChem CID 81338080) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
PubChem CID81338080
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
SMILESCC(=O)Nc1cccc(-n2c(C(C)(C)C)c[nH]c2=S)c1
InChIInChI=1S/C15H19N3OS/c1-10(19)17-11-6-5-7-12(8-11)18-13(15(2,3)4)9-16-14(18)20/h5-9H,1-4H3,(H,16,20)(H,17,19)
InChIKeyDBSDGTVLKWUZGF-UHFFFAOYSA-N
XLogP3.79
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 29371383
3-[4-bromo-3-(trifluoromethyl)phenyl]-4-tert-butyl-1H-imidazole-2-thione
CID 81339027
4-tert-butyl-3-(3-chloro-4-methoxyphenyl)-1H-imidazole-2-thione
CID 81339504
N-(3-acetamidophenyl)-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
CID 4098818
N-[3-[3-(aminomethyl)-5-(chloromethyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 83968258
2-acetamido-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide
CID 99782690
N-[3-(2-oxoimidazolidin-1-yl)phenyl]acetamide
CID 47210940
N-[3-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078219
N-(3-acetamidophenyl)-2-hydroxy-2-methylpropanamide
CID 103429382
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
N-(3-ethylphenyl)-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 17449995
3-(4-tert-butylphenyl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]propanamide
CID 25337492

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The IUPAC name of N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide (CID 81338080) is N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The canonical SMILES for N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide is CC(=O)Nc1cccc(-n2c(C(C)(C)C)c[nH]c2=S)c1.
What is the InChIKey of N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
The InChIKey is DBSDGTVLKWUZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10(19)17-11-6-5-7-12(8-11)18-13(15(2,3)4)9-16-14(18)20/h5-9H,1-4H3,(H,16,20)(H,17,19).
What are the key properties of N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide?
N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide has a molecular weight of 289.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide is sourced from PubChem (CID 81338080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).