3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide

C15H13BrN2O3S — CID 3261819

IUPAC3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2O)cc1Br
InChIInChI=1S/C15H13BrN2O3S/c1-21-13-7-6-9(8-10(13)16)14(20)18-15(22)17-11-4-2-3-5-12(11)19/h2-8,19H,1H3,(H2,17,18,20,22)
InChIKeyKFZKXOUJZAQVOK-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.29
Rot. Bonds3

About 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide

3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 3261819) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID3261819
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2O)cc1Br
InChIInChI=1S/C15H13BrN2O3S/c1-21-13-7-6-9(8-10(13)16)14(20)18-15(22)17-11-4-2-3-5-12(11)19/h2-8,19H,1H3,(H2,17,18,20,22)
InChIKeyKFZKXOUJZAQVOK-UHFFFAOYSA-N
XLogP3.29
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 1335778
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355765
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
3-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 2281585
3-bromo-N-[(2-bromophenyl)carbamothioyl]-4-propoxybenzamide
CID 17343040
3-bromo-4-methoxy-N-(quinolin-5-ylcarbamothioyl)benzamide
CID 4027215
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (CID 3261819) is 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2O)cc1Br.
What is the InChIKey of 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is KFZKXOUJZAQVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-21-13-7-6-9(8-10(13)16)14(20)18-15(22)17-11-4-2-3-5-12(11)19/h2-8,19H,1H3,(H2,17,18,20,22).
What are the key properties of 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide has a molecular weight of 381.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 3261819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).