2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide

C21H20FN3O3S2 — CID 54860441

IUPAC2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)COc3cc(C)cc(C)c3)n2)cc1F
InChIInChI=1S/C21H20FN3O3S2/c1-12-6-13(2)8-15(7-12)28-10-19(26)24-20(29)25-21-23-17(11-30-21)14-4-5-18(27-3)16(22)9-14/h4-9,11H,10H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyOEUAECUEWLIMEE-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.47
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide

2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide (PubChem CID 54860441) has the molecular formula C21H20FN3O3S2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
PubChem CID54860441
Molecular FormulaC21H20FN3O3S2
Molecular Weight445.54 g/mol
Exact Mass445.09
IUPAC Name2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)COc3cc(C)cc(C)c3)n2)cc1F
InChIInChI=1S/C21H20FN3O3S2/c1-12-6-13(2)8-15(7-12)28-10-19(26)24-20(29)25-21-23-17(11-30-21)14-4-5-18(27-3)16(22)9-14/h4-9,11H,10H2,1-3H3,(H2,23,24,25,26,29)
InChIKeyOEUAECUEWLIMEE-UHFFFAOYSA-N
XLogP4.47
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
2-(4-chlorophenoxy)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 54858677
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-naphthalen-2-yloxyacetamide
CID 7583100
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 54858715
N-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 1395837
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46668396
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 41220887
3-(2,5-dimethoxyphenyl)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 55550029
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
CID 5229385
5-bromo-N-[2-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 46668590
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 27993274
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 35964926

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide (CID 54860441) is 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide is COc1ccc(-c2csc(NC(=S)NC(=O)COc3cc(C)cc(C)c3)n2)cc1F.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
The InChIKey is OEUAECUEWLIMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S2/c1-12-6-13(2)8-15(7-12)28-10-19(26)24-20(29)25-21-23-17(11-30-21)14-4-5-18(27-3)16(22)9-14/h4-9,11H,10H2,1-3H3,(H2,23,24,25,26,29).
What are the key properties of 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide?
2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide has a molecular weight of 445.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide is sourced from PubChem (CID 54860441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).