1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea

C16H15BrN4O2S — CID 87432546

IUPAC1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea
SMILESCN(C)c1ccc(NC(=O)N(S)c2noc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H15BrN4O2S/c1-20(2)12-6-4-11(5-7-12)18-16(22)21(24)15-13-9-10(17)3-8-14(13)23-19-15/h3-9,24H,1-2H3,(H,18,22)
InChIKeyCFUSJFIKLCXBDX-UHFFFAOYSA-N
MW407.29 g/mol
LogP4.54
Rot. Bonds3

About 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea

1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea (PubChem CID 87432546) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea
PubChem CID87432546
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea
SMILESCN(C)c1ccc(NC(=O)N(S)c2noc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H15BrN4O2S/c1-20(2)12-6-4-11(5-7-12)18-16(22)21(24)15-13-9-10(17)3-8-14(13)23-19-15/h3-9,24H,1-2H3,(H,18,22)
InChIKeyCFUSJFIKLCXBDX-UHFFFAOYSA-N
XLogP4.54
TPSA61.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea?
The IUPAC name of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea (CID 87432546) is 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea.
What is the SMILES notation for 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea?
The canonical SMILES for 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea is CN(C)c1ccc(NC(=O)N(S)c2noc3ccc(Br)cc23)cc1.
What is the InChIKey of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea?
The InChIKey is CFUSJFIKLCXBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c1-20(2)12-6-4-11(5-7-12)18-16(22)21(24)15-13-9-10(17)3-8-14(13)23-19-15/h3-9,24H,1-2H3,(H,18,22).
What are the key properties of 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea?
1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea has a molecular weight of 407.29 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,2-benzoxazol-3-yl)-3-[4-(dimethylamino)phenyl]-1-sulfanylurea is sourced from PubChem (CID 87432546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).