N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide

C21H16Br2N2O3S — CID 17316029

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16Br2N2O3S/c22-17-10-15(11-18(23)19(17)26)24-21(29)25-20(27)14-7-4-8-16(9-14)28-12-13-5-2-1-3-6-13/h1-11,26H,12H2,(H2,24,25,27,29)
InChIKeyUCRXWFGIDSSWJI-UHFFFAOYSA-N
MW536.25 g/mol
LogP5.62
Rot. Bonds5

About N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide

N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17316029) has the molecular formula C21H16Br2N2O3S and a molecular weight of 536.25 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17316029
Molecular FormulaC21H16Br2N2O3S
Molecular Weight536.25 g/mol
Exact Mass533.92
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESO=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C21H16Br2N2O3S/c22-17-10-15(11-18(23)19(17)26)24-21(29)25-20(27)14-7-4-8-16(9-14)28-12-13-5-2-1-3-6-13/h1-11,26H,12H2,(H2,24,25,27,29)
InChIKeyUCRXWFGIDSSWJI-UHFFFAOYSA-N
XLogP5.62
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.25
LogP ≤ 55.62
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

N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
3-bromo-4-(2-phenylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086254
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide (CID 17316029) is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide is O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is UCRXWFGIDSSWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N2O3S/c22-17-10-15(11-18(23)19(17)26)24-21(29)25-20(27)14-7-4-8-16(9-14)28-12-13-5-2-1-3-6-13/h1-11,26H,12H2,(H2,24,25,27,29).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 536.25 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17316029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).