3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide

C12H15BrN2O2S — CID 4925860

IUPAC3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
SMILESCCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrN2O2S/c1-3-6-14-12(18)15-11(16)8-4-5-10(17-2)9(13)7-8/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,18)
InChIKeyLFJLJFICNYEDTO-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.47
Rot. Bonds4

About 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide

3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide (PubChem CID 4925860) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
PubChem CID4925860
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
SMILESCCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrN2O2S/c1-3-6-14-12(18)15-11(16)8-4-5-10(17-2)9(13)7-8/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,18)
InChIKeyLFJLJFICNYEDTO-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
CID 17140182
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-4-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218741
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
methyl 4-(propylcarbamothioylcarbamoyl)benzoate
CID 17178546

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide (CID 4925860) is 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide is CCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide?
The InChIKey is LFJLJFICNYEDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-3-6-14-12(18)15-11(16)8-4-5-10(17-2)9(13)7-8/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide?
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide has a molecular weight of 331.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide is sourced from PubChem (CID 4925860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).