1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea

C10H9BrN4OS — CID 22559610

IUPAC1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea
SMILESNc1cccc(NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C10H9BrN4OS/c11-8-5-13-10(17-8)15-9(16)14-7-3-1-2-6(12)4-7/h1-5H,12H2,(H2,13,14,15,16)
InChIKeyQYQREWFKMGUXOL-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.13
Rot. Bonds2

About 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea

1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea (PubChem CID 22559610) has the molecular formula C10H9BrN4OS and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea
PubChem CID22559610
Molecular FormulaC10H9BrN4OS
Molecular Weight313.18 g/mol
Exact Mass311.97
IUPAC Name1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea
SMILESNc1cccc(NC(=O)Nc2ncc(Br)s2)c1
InChIInChI=1S/C10H9BrN4OS/c11-8-5-13-10(17-8)15-9(16)14-7-3-1-2-6(12)4-7/h1-5H,12H2,(H2,13,14,15,16)
InChIKeyQYQREWFKMGUXOL-UHFFFAOYSA-N
XLogP3.13
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea (CID 22559610) is 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea is Nc1cccc(NC(=O)Nc2ncc(Br)s2)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea?
The InChIKey is QYQREWFKMGUXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4OS/c11-8-5-13-10(17-8)15-9(16)14-7-3-1-2-6(12)4-7/h1-5H,12H2,(H2,13,14,15,16).
What are the key properties of 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea?
1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea has a molecular weight of 313.18 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(5-bromo-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 22559610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).