1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea

C17H20F3N3O3S3 — CID 11340305

IUPAC1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C17H20F3N3O3S3/c1-10-14(28-16(22-10)23-15(24)21-7-4-8-27-2)11-5-6-13(29(3,25)26)12(9-11)17(18,19)20/h5-6,9H,4,7-8H2,1-3H3,(H2,21,22,23,24)
InChIKeyBSRQRMGGCGIGHS-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.42
Rot. Bonds7

About 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea

1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 11340305) has the molecular formula C17H20F3N3O3S3 and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea
PubChem CID11340305
Molecular FormulaC17H20F3N3O3S3
Molecular Weight467.56 g/mol
Exact Mass467.06
IUPAC Name1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C17H20F3N3O3S3/c1-10-14(28-16(22-10)23-15(24)21-7-4-8-27-2)11-5-6-13(29(3,25)26)12(9-11)17(18,19)20/h5-6,9H,4,7-8H2,1-3H3,(H2,21,22,23,24)
InChIKeyBSRQRMGGCGIGHS-UHFFFAOYSA-N
XLogP4.42
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea (CID 11340305) is 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is BSRQRMGGCGIGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S3/c1-10-14(28-16(22-10)23-15(24)21-7-4-8-27-2)11-5-6-13(29(3,25)26)12(9-11)17(18,19)20/h5-6,9H,4,7-8H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea?
1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 467.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 11340305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).