[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea

C14H12BrN3OS — CID 171407714

IUPAC[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
SMILESC#CC(C)(c1ccc(Br)cc1)c1csc(NC(N)=O)n1
InChIInChI=1S/C14H12BrN3OS/c1-3-14(2,9-4-6-10(15)7-5-9)11-8-20-13(17-11)18-12(16)19/h1,4-8H,2H3,(H3,16,17,18,19)
InChIKeyDOSZECKMPIEVMN-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.34
Rot. Bonds3

About [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea

[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea (PubChem CID 171407714) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
PubChem CID171407714
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
SMILESC#CC(C)(c1ccc(Br)cc1)c1csc(NC(N)=O)n1
InChIInChI=1S/C14H12BrN3OS/c1-3-14(2,9-4-6-10(15)7-5-9)11-8-20-13(17-11)18-12(16)19/h1,4-8H,2H3,(H3,16,17,18,19)
InChIKeyDOSZECKMPIEVMN-UHFFFAOYSA-N
XLogP3.34
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea (CID 171407714) is [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea is C#CC(C)(c1ccc(Br)cc1)c1csc(NC(N)=O)n1.
What is the InChIKey of [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is DOSZECKMPIEVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-3-14(2,9-4-6-10(15)7-5-9)11-8-20-13(17-11)18-12(16)19/h1,4-8H,2H3,(H3,16,17,18,19).
What are the key properties of [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 350.24 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 171407714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).