1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea

C15H17BrFN3OS — CID 171407375

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCF)n1
InChIInChI=1S/C15H17BrFN3OS/c1-15(2,10-3-5-11(16)6-4-10)12-9-22-14(19-12)20-13(21)18-8-7-17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyLEYOSLMQYOMTAQ-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.32
Rot. Bonds5

About 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea (PubChem CID 171407375) has the molecular formula C15H17BrFN3OS and a molecular weight of 386.29 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea
PubChem CID171407375
Molecular FormulaC15H17BrFN3OS
Molecular Weight386.29 g/mol
Exact Mass385.03
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCF)n1
InChIInChI=1S/C15H17BrFN3OS/c1-15(2,10-3-5-11(16)6-4-10)12-9-22-14(19-12)20-13(21)18-8-7-17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20,21)
InChIKeyLEYOSLMQYOMTAQ-UHFFFAOYSA-N
XLogP4.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea (CID 171407375) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCF)n1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea?
The InChIKey is LEYOSLMQYOMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3OS/c1-15(2,10-3-5-11(16)6-4-10)12-9-22-14(19-12)20-13(21)18-8-7-17/h3-6,9H,7-8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea has a molecular weight of 386.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea is sourced from PubChem (CID 171407375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).