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

C15H18FN3O4S2 — CID 86598419

IUPAC1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
SMILESCc1nc(NC(=O)NCCCO)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H18FN3O4S2/c1-9-13(10-4-5-12(11(16)8-10)25(2,22)23)24-15(18-9)19-14(21)17-6-3-7-20/h4-5,8,20H,3,6-7H2,1-2H3,(H2,17,18,19,21)
InChIKeyLMEHQXTUOFTNQH-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.17
Rot. Bonds6

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

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea (PubChem CID 86598419) has the molecular formula C15H18FN3O4S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
PubChem CID86598419
Molecular FormulaC15H18FN3O4S2
Molecular Weight387.46 g/mol
Exact Mass387.07
IUPAC Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
SMILESCc1nc(NC(=O)NCCCO)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C15H18FN3O4S2/c1-9-13(10-4-5-12(11(16)8-10)25(2,22)23)24-15(18-9)19-14(21)17-6-3-7-20/h4-5,8,20H,3,6-7H2,1-2H3,(H2,17,18,19,21)
InChIKeyLMEHQXTUOFTNQH-UHFFFAOYSA-N
XLogP2.17
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
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-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea (CID 86598419) is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea is Cc1nc(NC(=O)NCCCO)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea?
The InChIKey is LMEHQXTUOFTNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4S2/c1-9-13(10-4-5-12(11(16)8-10)25(2,22)23)24-15(18-9)19-14(21)17-6-3-7-20/h4-5,8,20H,3,6-7H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea?
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea has a molecular weight of 387.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 86598419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).