5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C17H13BrClN3OS2 — CID 17104567

IUPAC5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCc1cc(C)c2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C17H13BrClN3OS2/c1-8-5-9(2)14-13(6-8)25-17(20-14)22-16(24)21-15(23)11-7-10(18)3-4-12(11)19/h3-7H,1-2H3,(H2,20,21,22,23,24)
InChIKeyQWQXAEUBWCWQRM-UHFFFAOYSA-N
MW454.80 g/mol
LogP5.46
Rot. Bonds2

About 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 17104567) has the molecular formula C17H13BrClN3OS2 and a molecular weight of 454.80 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID17104567
Molecular FormulaC17H13BrClN3OS2
Molecular Weight454.80 g/mol
Exact Mass452.94
IUPAC Name5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCc1cc(C)c2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1
InChIInChI=1S/C17H13BrClN3OS2/c1-8-5-9(2)14-13(6-8)25-17(20-14)22-16(24)21-15(23)11-7-10(18)3-4-12(11)19/h3-7H,1-2H3,(H2,20,21,22,23,24)
InChIKeyQWQXAEUBWCWQRM-UHFFFAOYSA-N
XLogP5.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 55.46
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-2-chloro-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3309801
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 17100377
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-iodobenzamide
CID 5218207
methyl 2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128932
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072
2-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 26264447
5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 17104551
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
2-(4-bromophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 7926926
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 66483121
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 17104567) is 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is Cc1cc(C)c2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)sc2c1.
What is the InChIKey of 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is QWQXAEUBWCWQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3OS2/c1-8-5-9(2)14-13(6-8)25-17(20-14)22-16(24)21-15(23)11-7-10(18)3-4-12(11)19/h3-7H,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 454.80 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 17104567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).