2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide

C8H10F3N3OS — CID 71019224

IUPAC2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide
SMILESNC(=O)Cc1cn(CCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)1-2-14-4-5(3-6(12)15)13-7(14)16/h4H,1-3H2,(H2,12,15)(H,13,16)
InChIKeyKFYISIGNVGPZIH-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.53
Rot. Bonds4

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

2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide (PubChem CID 71019224) has the molecular formula C8H10F3N3OS and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide
PubChem CID71019224
Molecular FormulaC8H10F3N3OS
Molecular Weight253.25 g/mol
Exact Mass253.05
IUPAC Name2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide
SMILESNC(=O)Cc1cn(CCC(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C8H10F3N3OS/c9-8(10,11)1-2-14-4-5(3-6(12)15)13-7(14)16/h4H,1-3H2,(H2,12,15)(H,13,16)
InChIKeyKFYISIGNVGPZIH-UHFFFAOYSA-N
XLogP1.53
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.53
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-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide?
The IUPAC name of 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide (CID 71019224) is 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide?
The canonical SMILES for 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide is NC(=O)Cc1cn(CCC(F)(F)F)c(=S)[nH]1.
What is the InChIKey of 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide?
The InChIKey is KFYISIGNVGPZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3OS/c9-8(10,11)1-2-14-4-5(3-6(12)15)13-7(14)16/h4H,1-3H2,(H2,12,15)(H,13,16).
What are the key properties of 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide?
2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide has a molecular weight of 253.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-sulfanylidene-3-(3,3,3-trifluoropropyl)-1H-imidazol-5-yl]acetamide is sourced from PubChem (CID 71019224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).