4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide

C15H13BrN2O2S — CID 115369085

IUPAC4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C15H13BrN2O2S/c1-20-13-8-10(16)5-6-12(13)15(19)18-11-4-2-3-9(7-11)14(17)21/h2-8H,1H3,(H2,17,21)(H,18,19)
InChIKeyDWUMBNQUUMSXHM-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide

4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide (PubChem CID 115369085) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide
PubChem CID115369085
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C15H13BrN2O2S/c1-20-13-8-10(16)5-6-12(13)15(19)18-11-4-2-3-9(7-11)14(17)21/h2-8H,1H3,(H2,17,21)(H,18,19)
InChIKeyDWUMBNQUUMSXHM-UHFFFAOYSA-N
XLogP3.34
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.34
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

N-[3-(aminomethyl)phenyl]-4-bromo-2-methoxybenzamide
CID 81469393
4-bromo-N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 78988027
4-bromo-2-methoxy-N-[3-(methoxymethyl)phenyl]benzamide
CID 78987937
N-(3-carbamothioylphenyl)-2-hydroxy-4-methoxybenzamide
CID 29032119
N-(3-bromophenyl)-4-carbamothioylbenzamide
CID 24708303
[(4-bromo-2-methoxybenzoyl)amino]urea
CID 115370230
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
3-[(2,4-dimethoxybenzoyl)amino]benzoate
CID 7375040
4-bromo-N-(3-chloro-4-methylphenyl)-2-methoxybenzamide
CID 115369155
4-bromo-N-(3-bromophenyl)-3,5-dimethoxybenzamide
CID 26687629
4-bromo-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 115369160
4-bromo-N-(5-bromo-2-methoxyphenyl)-2-methoxybenzamide
CID 78987917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide (CID 115369085) is 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)Nc1cccc(C(N)=S)c1.
What is the InChIKey of 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide?
The InChIKey is DWUMBNQUUMSXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-20-13-8-10(16)5-6-12(13)15(19)18-11-4-2-3-9(7-11)14(17)21/h2-8H,1H3,(H2,17,21)(H,18,19).
What are the key properties of 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide?
4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide has a molecular weight of 365.25 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-carbamothioylphenyl)-2-methoxybenzamide is sourced from PubChem (CID 115369085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).