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

C15H13BrN2O3S — CID 4939163

IUPAC3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(O)c2)cc1Br
InChIInChI=1S/C15H13BrN2O3S/c1-21-13-6-5-9(7-12(13)16)14(20)18-15(22)17-10-3-2-4-11(19)8-10/h2-8,19H,1H3,(H2,17,18,20,22)
InChIKeySLUPTEFBMCNCQT-UHFFFAOYSA-N
MW381.25 g/mol
LogP3.29
Rot. Bonds3

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

3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (PubChem CID 4939163) has the molecular formula C15H13BrN2O3S and a molecular weight of 381.25 g/mol. Its IUPAC name is 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
PubChem CID4939163
Molecular FormulaC15H13BrN2O3S
Molecular Weight381.25 g/mol
Exact Mass379.98
IUPAC Name3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(O)c2)cc1Br
InChIInChI=1S/C15H13BrN2O3S/c1-21-13-6-5-9(7-12(13)16)14(20)18-15(22)17-10-3-2-4-11(19)8-10/h2-8,19H,1H3,(H2,17,18,20,22)
InChIKeySLUPTEFBMCNCQT-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17355660

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide (CID 4939163) is 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(O)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
The InChIKey is SLUPTEFBMCNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3S/c1-21-13-6-5-9(7-12(13)16)14(20)18-15(22)17-10-3-2-4-11(19)8-10/h2-8,19H,1H3,(H2,17,18,20,22).
What are the key properties of 3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide?
3-bromo-N-[(3-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-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 4939163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).