2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C14H21F3N4O2S — CID 55530982

IUPAC2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCn1c(SCC(=O)NC(=O)NCC(F)(F)F)nc(C)c1C
InChIInChI=1S/C14H21F3N4O2S/c1-4-5-6-21-10(3)9(2)19-13(21)24-7-11(22)20-12(23)18-8-14(15,16)17/h4-8H2,1-3H3,(H2,18,20,22,23)
InChIKeyODBOSMXNTLIZGY-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.78
Rot. Bonds7

About 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 55530982) has the molecular formula C14H21F3N4O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID55530982
Molecular FormulaC14H21F3N4O2S
Molecular Weight366.41 g/mol
Exact Mass366.13
IUPAC Name2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCn1c(SCC(=O)NC(=O)NCC(F)(F)F)nc(C)c1C
InChIInChI=1S/C14H21F3N4O2S/c1-4-5-6-21-10(3)9(2)19-13(21)24-7-11(22)20-12(23)18-8-14(15,16)17/h4-8H2,1-3H3,(H2,18,20,22,23)
InChIKeyODBOSMXNTLIZGY-UHFFFAOYSA-N
XLogP2.78
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 55530982) is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CCCCn1c(SCC(=O)NC(=O)NCC(F)(F)F)nc(C)c1C.
What is the InChIKey of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is ODBOSMXNTLIZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2S/c1-4-5-6-21-10(3)9(2)19-13(21)24-7-11(22)20-12(23)18-8-14(15,16)17/h4-8H2,1-3H3,(H2,18,20,22,23).
What are the key properties of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 366.41 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 55530982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).