3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide

C15H10Br2Cl2N2O3S — CID 5254358

IUPAC3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H10Br2Cl2N2O3S/c1-24-13-8(2-6(18)3-11(13)19)14(23)21-15(25)20-7-4-9(16)12(22)10(17)5-7/h2-5,22H,1H3,(H2,20,21,23,25)
InChIKeyKQGRFGDIOTVWDG-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.36
Rot. Bonds3

About 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide

3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide (PubChem CID 5254358) has the molecular formula C15H10Br2Cl2N2O3S and a molecular weight of 529.04 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
PubChem CID5254358
Molecular FormulaC15H10Br2Cl2N2O3S
Molecular Weight529.04 g/mol
Exact Mass525.82
IUPAC Name3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C15H10Br2Cl2N2O3S/c1-24-13-8(2-6(18)3-11(13)19)14(23)21-15(25)20-7-4-9(16)12(22)10(17)5-7/h2-5,22H,1H3,(H2,20,21,23,25)
InChIKeyKQGRFGDIOTVWDG-UHFFFAOYSA-N
XLogP5.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 5068179
2-chloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]benzamide
CID 5254364
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 4506814
3,5-dichloro-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 22779169
3,5-dichloro-2-methoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 1048337
3,5-dichloro-2-methoxy-N-methylbenzamide
CID 116827624
3,5-dichloro-2-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 2024113
3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide (CID 5254358) is 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is KQGRFGDIOTVWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2Cl2N2O3S/c1-24-13-8(2-6(18)3-11(13)19)14(23)21-15(25)20-7-4-9(16)12(22)10(17)5-7/h2-5,22H,1H3,(H2,20,21,23,25).
What are the key properties of 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide?
3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 529.04 g/mol, XLogP of 5.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 5254358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).