5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

C18H13BrN2O4S — CID 3974750

IUPAC5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H13BrN2O4S/c1-24-15-5-3-11(19)9-13(15)17(23)21-18(26)20-12-4-6-14-10(8-12)2-7-16(22)25-14/h2-9H,1H3,(H2,20,21,23,26)
InChIKeyAUJFAUKFZVPDNA-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.69
Rot. Bonds3

About 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (PubChem CID 3974750) has the molecular formula C18H13BrN2O4S and a molecular weight of 433.28 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
PubChem CID3974750
Molecular FormulaC18H13BrN2O4S
Molecular Weight433.28 g/mol
Exact Mass431.98
IUPAC Name5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C18H13BrN2O4S/c1-24-15-5-3-11(19)9-13(15)17(23)21-18(26)20-12-4-6-14-10(8-12)2-7-16(22)25-14/h2-9H,1H3,(H2,20,21,23,26)
InChIKeyAUJFAUKFZVPDNA-UHFFFAOYSA-N
XLogP3.69
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 2032727
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
CID 17235775
3,4-dimethoxy-N-(2-oxochromen-6-yl)benzamide
CID 3157286
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide
CID 953736
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
2,4-dimethoxy-N-(2-oxochromen-6-yl)benzamide
CID 6459417
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (CID 3974750) is 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The InChIKey is AUJFAUKFZVPDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S/c1-24-15-5-3-11(19)9-13(15)17(23)21-18(26)20-12-4-6-14-10(8-12)2-7-16(22)25-14/h2-9H,1H3,(H2,20,21,23,26).
What are the key properties of 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide has a molecular weight of 433.28 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3974750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).