3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide

C19H16BrN3O2S2 — CID 2282968

IUPAC3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Br
InChIInChI=1S/C19H16BrN3O2S2/c1-2-25-16-9-8-13(10-14(16)20)17(24)22-18(26)23-19-21-15(11-27-19)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,21,22,23,24,26)
InChIKeyFSHPXPXMIUIBJO-UHFFFAOYSA-N
MW462.39 g/mol
LogP5.10
Rot. Bonds5

About 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide

3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (PubChem CID 2282968) has the molecular formula C19H16BrN3O2S2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
PubChem CID2282968
Molecular FormulaC19H16BrN3O2S2
Molecular Weight462.39 g/mol
Exact Mass460.99
IUPAC Name3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Br
InChIInChI=1S/C19H16BrN3O2S2/c1-2-25-16-9-8-13(10-14(16)20)17(24)22-18(26)23-19-21-15(11-27-19)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,21,22,23,24,26)
InChIKeyFSHPXPXMIUIBJO-UHFFFAOYSA-N
XLogP5.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.10
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

3-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1018432
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-ethoxybenzamide
CID 5230366
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
CID 4527893
3-chloro-4-ethoxy-N-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamothioyl]benzamide
CID 2282880
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 5093643
3-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 2283270
3-bromo-4-ethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2233229
3-ethoxy-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 5229607
4-fluoro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 1275742
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-hexoxybenzamide
CID 5230786
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide (CID 2282968) is 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is FSHPXPXMIUIBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2S2/c1-2-25-16-9-8-13(10-14(16)20)17(24)22-18(26)23-19-21-15(11-27-19)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,21,22,23,24,26).
What are the key properties of 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 462.39 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2282968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).