4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

C19H13Br3N2O3S — CID 17316037

IUPAC4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc2ccccc2c1Br
InChIInChI=1S/C19H13Br3N2O3S/c1-27-17-12(6-9-4-2-3-5-11(9)15(17)22)18(26)24-19(28)23-10-7-13(20)16(25)14(21)8-10/h2-8,25H,1H3,(H2,23,24,26,28)
InChIKeyOVHHKHTUVMVLIV-UHFFFAOYSA-N
MW589.10 g/mol
LogP5.97
Rot. Bonds3

About 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide

4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (PubChem CID 17316037) has the molecular formula C19H13Br3N2O3S and a molecular weight of 589.10 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
PubChem CID17316037
Molecular FormulaC19H13Br3N2O3S
Molecular Weight589.10 g/mol
Exact Mass585.82
IUPAC Name4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc2ccccc2c1Br
InChIInChI=1S/C19H13Br3N2O3S/c1-27-17-12(6-9-4-2-3-5-11(9)15(17)22)18(26)24-19(28)23-10-7-13(20)16(25)14(21)8-10/h2-8,25H,1H3,(H2,23,24,26,28)
InChIKeyOVHHKHTUVMVLIV-UHFFFAOYSA-N
XLogP5.97
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 55.97
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

4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17104219
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 17315466
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 5254358
4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317864
4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317285
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
4-bromo-3-methoxy-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]naphthalene-2-carboxamide
CID 17315353
3-hydroxy-4-methyl-N-(phenylcarbamothioyl)naphthalene-2-carboxamide
CID 20646016

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide (CID 17316037) is 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc2ccccc2c1Br.
What is the InChIKey of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is OVHHKHTUVMVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br3N2O3S/c1-27-17-12(6-9-4-2-3-5-11(9)15(17)22)18(26)24-19(28)23-10-7-13(20)16(25)14(21)8-10/h2-8,25H,1H3,(H2,23,24,26,28).
What are the key properties of 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide?
4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 589.10 g/mol, XLogP of 5.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17316037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).