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

C18H16BrN3O2S2 — CID 1048280

IUPAC3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc1Br
InChIInChI=1S/C18H16BrN3O2S2/c1-3-24-14-7-5-11(9-12(14)19)16(23)21-17(25)22-18-20-13-6-4-10(2)8-15(13)26-18/h4-9H,3H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyNLGIITIUYDHOCR-UHFFFAOYSA-N
MW450.38 g/mol
LogP4.89
Rot. Bonds4

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

3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 1048280) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID1048280
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC Name3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc1Br
InChIInChI=1S/C18H16BrN3O2S2/c1-3-24-14-7-5-11(9-12(14)19)16(23)21-17(25)22-18-20-13-6-4-10(2)8-15(13)26-18/h4-9H,3H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyNLGIITIUYDHOCR-UHFFFAOYSA-N
XLogP4.89
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.89
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-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804
propan-2-yl 2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128386
3-bromo-N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-methoxybenzamide
CID 23100746
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352247
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
3-iodo-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5134910
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339674
3-bromo-N-[(5-bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-ethoxybenzamide
CID 4509618
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3,4,5-triethoxybenzamide
CID 1339348
methyl 2-[(3-bromobenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128924

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 1048280) is 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C)cc3s2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is NLGIITIUYDHOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c1-3-24-14-7-5-11(9-12(14)19)16(23)21-17(25)22-18-20-13-6-4-10(2)8-15(13)26-18/h4-9H,3H2,1-2H3,(H2,20,21,22,23,25).
What are the key properties of 3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 450.38 g/mol, XLogP of 4.89, 4 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-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1048280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).