5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide

C21H15BrN4OS2 — CID 1346434

IUPAC5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCc1ccc2sc(-c3ccc(NC(=S)NC(=O)c4cncc(Br)c4)cc3)nc2c1
InChIInChI=1S/C21H15BrN4OS2/c1-12-2-7-18-17(8-12)25-20(29-18)13-3-5-16(6-4-13)24-21(28)26-19(27)14-9-15(22)11-23-10-14/h2-11H,1H3,(H2,24,26,27,28)
InChIKeyWJSMFKLHLYDVRV-UHFFFAOYSA-N
MW483.42 g/mol
LogP5.56
Rot. Bonds3

About 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide

5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 1346434) has the molecular formula C21H15BrN4OS2 and a molecular weight of 483.42 g/mol. Its IUPAC name is 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID1346434
Molecular FormulaC21H15BrN4OS2
Molecular Weight483.42 g/mol
Exact Mass481.99
IUPAC Name5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCc1ccc2sc(-c3ccc(NC(=S)NC(=O)c4cncc(Br)c4)cc3)nc2c1
InChIInChI=1S/C21H15BrN4OS2/c1-12-2-7-18-17(8-12)25-20(29-18)13-3-5-16(6-4-13)24-21(28)26-19(27)14-9-15(22)11-23-10-14/h2-11H,1H3,(H2,24,26,27,28)
InChIKeyWJSMFKLHLYDVRV-UHFFFAOYSA-N
XLogP5.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 2111789
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207607
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352247
5-bromo-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-3-carboxamide
CID 121024443
ethyl 4-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 3514074
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339674
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 4634342
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
5-bromo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]pyridine-3-carboxamide
CID 122286371

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide (CID 1346434) is 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide is Cc1ccc2sc(-c3ccc(NC(=S)NC(=O)c4cncc(Br)c4)cc3)nc2c1.
What is the InChIKey of 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is WJSMFKLHLYDVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4OS2/c1-12-2-7-18-17(8-12)25-20(29-18)13-3-5-16(6-4-13)24-21(28)26-19(27)14-9-15(22)11-23-10-14/h2-11H,1H3,(H2,24,26,27,28).
What are the key properties of 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide?
5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 483.42 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 1346434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).