2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide

C16H20BrN3OS — CID 24500657

IUPAC2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide
SMILESCC(Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H20BrN3OS/c1-10(14(21)20-16(2,3)4)22-15-18-9-13(19-15)11-5-7-12(17)8-6-11/h5-10H,1-4H3,(H,18,19)(H,20,21)
InChIKeyXLILFTLQVYAPPP-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.23
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide

2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide (PubChem CID 24500657) has the molecular formula C16H20BrN3OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide
PubChem CID24500657
Molecular FormulaC16H20BrN3OS
Molecular Weight382.33 g/mol
Exact Mass381.05
IUPAC Name2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide
SMILESCC(Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)NC(C)(C)C
InChIInChI=1S/C16H20BrN3OS/c1-10(14(21)20-16(2,3)4)22-15-18-9-13(19-15)11-5-7-12(17)8-6-11/h5-10H,1-4H3,(H,18,19)(H,20,21)
InChIKeyXLILFTLQVYAPPP-UHFFFAOYSA-N
XLogP4.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide (CID 24500657) is 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide is CC(Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
The InChIKey is XLILFTLQVYAPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS/c1-10(14(21)20-16(2,3)4)22-15-18-9-13(19-15)11-5-7-12(17)8-6-11/h5-10H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide?
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide has a molecular weight of 382.33 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide is sourced from PubChem (CID 24500657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).