1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea

C14H16FN3O3S2 — CID 86598413

IUPAC1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIInChI=1S/C14H16FN3O3S2/c1-4-16-13(19)18-14-17-8(2)12(22-14)9-5-6-11(10(15)7-9)23(3,20)21/h5-7H,4H2,1-3H3,(H2,16,17,18,19)
InChIKeyAPYMBWNOVDAHCS-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.80
Rot. Bonds4

About 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea

1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea (PubChem CID 86598413) has the molecular formula C14H16FN3O3S2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
PubChem CID86598413
Molecular FormulaC14H16FN3O3S2
Molecular Weight357.43 g/mol
Exact Mass357.06
IUPAC Name1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1
InChIInChI=1S/C14H16FN3O3S2/c1-4-16-13(19)18-14-17-8(2)12(22-14)9-5-6-11(10(15)7-9)23(3,20)21/h5-7H,4H2,1-3H3,(H2,16,17,18,19)
InChIKeyAPYMBWNOVDAHCS-UHFFFAOYSA-N
XLogP2.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 86598419
1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 87292280
1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea
CID 86598414
3-[[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]-N-(2-methylpropyl)butanamide
CID 87893971
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[1-(5-methyl-1H-pyrazol-3-yl)ethyl]urea
CID 87292217
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-[2-[1-(2-methylpropyl)imidazol-4-yl]ethyl]urea
CID 57466865
N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
CID 11477412
tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate
CID 11454701
5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-amine
CID 57351277
1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
CID 11326568
N-[5-(4-fluoro-3-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
CID 87291867
ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 86598447

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea (CID 86598413) is 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea is CCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(F)c2)s1.
What is the InChIKey of 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
The InChIKey is APYMBWNOVDAHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3S2/c1-4-16-13(19)18-14-17-8(2)12(22-14)9-5-6-11(10(15)7-9)23(3,20)21/h5-7H,4H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea?
1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea has a molecular weight of 357.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 86598413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).