1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea

C14H9Br2N5O2S — CID 175063879

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea
SMILESO=C(NNC(=O)c1c(Br)cncc1Br)Nc1nc2ccccc2s1
InChIInChI=1S/C14H9Br2N5O2S/c15-7-5-17-6-8(16)11(7)12(22)20-21-13(23)19-14-18-9-3-1-2-4-10(9)24-14/h1-6H,(H,20,22)(H2,18,19,21,23)
InChIKeyXATXSAVXPFREJI-UHFFFAOYSA-N
MW471.13 g/mol
LogP3.68
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea

1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea (PubChem CID 175063879) has the molecular formula C14H9Br2N5O2S and a molecular weight of 471.13 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea
PubChem CID175063879
Molecular FormulaC14H9Br2N5O2S
Molecular Weight471.13 g/mol
Exact Mass468.88
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea
SMILESO=C(NNC(=O)c1c(Br)cncc1Br)Nc1nc2ccccc2s1
InChIInChI=1S/C14H9Br2N5O2S/c15-7-5-17-6-8(16)11(7)12(22)20-21-13(23)19-14-18-9-3-1-2-4-10(9)24-14/h1-6H,(H,20,22)(H2,18,19,21,23)
InChIKeyXATXSAVXPFREJI-UHFFFAOYSA-N
XLogP3.68
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.13
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-aminobenzoyl)amino]-3-(1,3-benzothiazol-2-yl)urea
CID 155671124
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
CID 44653892
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
N-(4-bromo-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 7189855
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
N-(1,3-benzothiazol-2-yl)-5-bromo-2,3,4-trimethylbenzamide
CID 23804633

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea (CID 175063879) is 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea is O=C(NNC(=O)c1c(Br)cncc1Br)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea?
The InChIKey is XATXSAVXPFREJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N5O2S/c15-7-5-17-6-8(16)11(7)12(22)20-21-13(23)19-14-18-9-3-1-2-4-10(9)24-14/h1-6H,(H,20,22)(H2,18,19,21,23).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea?
1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea has a molecular weight of 471.13 g/mol, XLogP of 3.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(3,5-dibromopyridine-4-carbonyl)amino]urea is sourced from PubChem (CID 175063879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).