1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea

C13H15FN4OS2 — CID 59580437

IUPAC1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)N(C)c1cnc(-c2cncc(F)c2)s1
InChIInChI=1S/C13H15FN4OS2/c1-18(13(19)16-3-4-20-2)11-8-17-12(21-11)9-5-10(14)7-15-6-9/h5-8H,3-4H2,1-2H3,(H,16,19)
InChIKeyLFKCZNROAHSPMY-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.85
Rot. Bonds5

About 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea

1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea (PubChem CID 59580437) has the molecular formula C13H15FN4OS2 and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea.

Molecular Properties

Compound Name1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea
PubChem CID59580437
Molecular FormulaC13H15FN4OS2
Molecular Weight326.42 g/mol
Exact Mass326.07
IUPAC Name1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea
SMILESCSCCNC(=O)N(C)c1cnc(-c2cncc(F)c2)s1
InChIInChI=1S/C13H15FN4OS2/c1-18(13(19)16-3-4-20-2)11-8-17-12(21-11)9-5-10(14)7-15-6-9/h5-8H,3-4H2,1-2H3,(H,16,19)
InChIKeyLFKCZNROAHSPMY-UHFFFAOYSA-N
XLogP2.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea?
The IUPAC name of 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea (CID 59580437) is 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea.
What is the SMILES notation for 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea?
The canonical SMILES for 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea is CSCCNC(=O)N(C)c1cnc(-c2cncc(F)c2)s1.
What is the InChIKey of 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea?
The InChIKey is LFKCZNROAHSPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS2/c1-18(13(19)16-3-4-20-2)11-8-17-12(21-11)9-5-10(14)7-15-6-9/h5-8H,3-4H2,1-2H3,(H,16,19).
What are the key properties of 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea?
1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea has a molecular weight of 326.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-1-methyl-3-(2-methylsulfanylethyl)urea is sourced from PubChem (CID 59580437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).