3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide

C11H13BrN2O2S — CID 4947770

IUPAC3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
SMILESCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H13BrN2O2S/c1-3-13-11(17)14-10(15)7-4-5-9(16-2)8(12)6-7/h4-6H,3H2,1-2H3,(H2,13,14,15,17)
InChIKeyXVQDCEHGODZRFA-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.08
Rot. Bonds3

About 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide

3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide (PubChem CID 4947770) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
PubChem CID4947770
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
SMILESCCNC(=S)NC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C11H13BrN2O2S/c1-3-13-11(17)14-10(15)7-4-5-9(16-2)8(12)6-7/h4-6H,3H2,1-2H3,(H2,13,14,15,17)
InChIKeyXVQDCEHGODZRFA-UHFFFAOYSA-N
XLogP2.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.08
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-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3-bromo-4-ethoxy-N-(ethylcarbamothioyl)benzamide
CID 17074083
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
CID 17140182
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide (CID 4947770) is 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide is CCNC(=S)NC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide?
The InChIKey is XVQDCEHGODZRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-3-13-11(17)14-10(15)7-4-5-9(16-2)8(12)6-7/h4-6H,3H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide?
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide has a molecular weight of 317.21 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide is sourced from PubChem (CID 4947770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).