2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide

C8H10Cl3N3OS — CID 71018973

IUPAC2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide
SMILESCC(C(N)=O)c1cn(CC(Cl)(Cl)Cl)c(=S)[nH]1
InChIInChI=1S/C8H10Cl3N3OS/c1-4(6(12)15)5-2-14(7(16)13-5)3-8(9,10)11/h2,4H,3H2,1H3,(H2,12,15)(H,13,16)
InChIKeyVKDIKLOMVWVNFR-UHFFFAOYSA-N
MW302.61 g/mol
LogP2.50
Rot. Bonds3

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

2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide (PubChem CID 71018973) has the molecular formula C8H10Cl3N3OS and a molecular weight of 302.61 g/mol. Its IUPAC name is 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide.

Molecular Properties

Compound Name2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide
PubChem CID71018973
Molecular FormulaC8H10Cl3N3OS
Molecular Weight302.61 g/mol
Exact Mass300.96
IUPAC Name2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide
SMILESCC(C(N)=O)c1cn(CC(Cl)(Cl)Cl)c(=S)[nH]1
InChIInChI=1S/C8H10Cl3N3OS/c1-4(6(12)15)5-2-14(7(16)13-5)3-8(9,10)11/h2,4H,3H2,1H3,(H2,12,15)(H,13,16)
InChIKeyVKDIKLOMVWVNFR-UHFFFAOYSA-N
XLogP2.50
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.61
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
The IUPAC name of 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide (CID 71018973) is 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide.
What is the SMILES notation for 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
The canonical SMILES for 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide is CC(C(N)=O)c1cn(CC(Cl)(Cl)Cl)c(=S)[nH]1.
What is the InChIKey of 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
The InChIKey is VKDIKLOMVWVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl3N3OS/c1-4(6(12)15)5-2-14(7(16)13-5)3-8(9,10)11/h2,4H,3H2,1H3,(H2,12,15)(H,13,16).
What are the key properties of 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide?
2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide has a molecular weight of 302.61 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-sulfanylidene-3-(2,2,2-trichloroethyl)-1H-imidazol-5-yl]propanamide is sourced from PubChem (CID 71018973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).