2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide

C10H14F3N3OS — CID 71019219

IUPAC2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide
SMILESCc1c(C(C)C(N)=O)[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C10H14F3N3OS/c1-5(8(14)17)7-6(2)16(9(18)15-7)4-3-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyCGNSMMGNOGWRKC-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide

2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide (PubChem CID 71019219) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide.

Molecular Properties

Compound Name2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide
PubChem CID71019219
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide
SMILESCc1c(C(C)C(N)=O)[nH]c(=S)n1CCC(F)(F)F
InChIInChI=1S/C10H14F3N3OS/c1-5(8(14)17)7-6(2)16(9(18)15-7)4-3-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyCGNSMMGNOGWRKC-UHFFFAOYSA-N
XLogP2.40
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide?
The IUPAC name of 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide (CID 71019219) is 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide.
What is the SMILES notation for 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide?
The canonical SMILES for 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide is Cc1c(C(C)C(N)=O)[nH]c(=S)n1CCC(F)(F)F.
What is the InChIKey of 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide?
The InChIKey is CGNSMMGNOGWRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-5(8(14)17)7-6(2)16(9(18)15-7)4-3-10(11,12)13/h5H,3-4H2,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide?
2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide has a molecular weight of 281.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]propanamide is sourced from PubChem (CID 71019219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).