3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide

C22H16BrN3OS2 — CID 2279287

IUPAC3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)sc2c1
InChIInChI=1S/C22H16BrN3OS2/c1-13-5-10-18-19(11-13)29-21(25-18)14-6-8-17(9-7-14)24-22(28)26-20(27)15-3-2-4-16(23)12-15/h2-12H,1H3,(H2,24,26,27,28)
InChIKeyGIYYIQNOBVJZOJ-UHFFFAOYSA-N
MW482.43 g/mol
LogP6.16
Rot. Bonds3

About 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide

3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 2279287) has the molecular formula C22H16BrN3OS2 and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID2279287
Molecular FormulaC22H16BrN3OS2
Molecular Weight482.43 g/mol
Exact Mass480.99
IUPAC Name3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)sc2c1
InChIInChI=1S/C22H16BrN3OS2/c1-13-5-10-18-19(11-13)29-21(25-18)14-6-8-17(9-7-14)24-22(28)26-20(27)15-3-2-4-16(23)12-15/h2-12H,1H3,(H2,24,26,27,28)
InChIKeyGIYYIQNOBVJZOJ-UHFFFAOYSA-N
XLogP6.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.43
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 1346434
5-chloro-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17113992
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352247
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339674
5-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046665
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
5-bromo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 2111789
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide (CID 2279287) is 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Br)c4)cc3)sc2c1.
What is the InChIKey of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is GIYYIQNOBVJZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3OS2/c1-13-5-10-18-19(11-13)29-21(25-18)14-6-8-17(9-7-14)24-22(28)26-20(27)15-3-2-4-16(23)12-15/h2-12H,1H3,(H2,24,26,27,28).
What are the key properties of 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 482.43 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2279287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).