S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate

C14H14Cl2N2OS — CID 21294312

IUPACS-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate
SMILESCSC(=O)C(C(C)c1ccc(Cl)cc1Cl)n1ccnc1
InChIInChI=1S/C14H14Cl2N2OS/c1-9(11-4-3-10(15)7-12(11)16)13(14(19)20-2)18-6-5-17-8-18/h3-9,13H,1-2H3
InChIKeyIBZHNDSIBBEBED-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.42
Rot. Bonds4

About S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate

S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate (PubChem CID 21294312) has the molecular formula C14H14Cl2N2OS and a molecular weight of 329.25 g/mol. Its IUPAC name is S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate.

Molecular Properties

Compound NameS-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate
PubChem CID21294312
Molecular FormulaC14H14Cl2N2OS
Molecular Weight329.25 g/mol
Exact Mass328.02
IUPAC NameS-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate
SMILESCSC(=O)C(C(C)c1ccc(Cl)cc1Cl)n1ccnc1
InChIInChI=1S/C14H14Cl2N2OS/c1-9(11-4-3-10(15)7-12(11)16)13(14(19)20-2)18-6-5-17-8-18/h3-9,13H,1-2H3
InChIKeyIBZHNDSIBBEBED-UHFFFAOYSA-N
XLogP4.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid
CID 88521711
copper;carbanide;3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioic S-acid;chloride
CID 88521710
1-[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl]imidazole
CID 53262807
1-[(1R)-1-(2,4-dichlorophenyl)-2-[(2R)-2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 166732164
1-[1-(2,4-dichlorophenyl)-2-[2-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]ethyl]imidazole
CID 139707946
1-[(2,4-dichlorophenyl)-[4-(4-methylsulfanylphenyl)-1H-pyrrol-3-yl]methyl]imidazole
CID 6481293
(2,4,6-trichlorophenyl) 2-imidazol-1-ylpropanoate
CID 15284861
2-(2,4-dichlorophenyl)propanoyl chloride
CID 14408749
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 3-methylsulfanylprop-2-enoate
CID 154775836
N-[5-chloro-2-(dimethylamino)phenyl]-2-imidazol-1-ylpropanamide
CID 56784832
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate?
The IUPAC name of S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate (CID 21294312) is S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate.
What is the SMILES notation for S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate?
The canonical SMILES for S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate is CSC(=O)C(C(C)c1ccc(Cl)cc1Cl)n1ccnc1.
What is the InChIKey of S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate?
The InChIKey is IBZHNDSIBBEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2OS/c1-9(11-4-3-10(15)7-12(11)16)13(14(19)20-2)18-6-5-17-8-18/h3-9,13H,1-2H3.
What are the key properties of S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate?
S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate has a molecular weight of 329.25 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate is sourced from PubChem (CID 21294312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).