2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide

C19H14Br2N2O3S — CID 5120117

IUPAC2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccc2cc(Br)ccc2c1Br)NC(=S)Nc1ccc(O)cc1
InChIInChI=1S/C19H14Br2N2O3S/c20-12-2-7-15-11(9-12)1-8-16(18(15)21)26-10-17(25)23-19(27)22-13-3-5-14(24)6-4-13/h1-9,24H,10H2,(H2,22,23,25,27)
InChIKeyNSUGFYHODMIPMM-UHFFFAOYSA-N
MW510.21 g/mol
LogP4.96
Rot. Bonds4

About 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide

2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide (PubChem CID 5120117) has the molecular formula C19H14Br2N2O3S and a molecular weight of 510.21 g/mol. Its IUPAC name is 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
PubChem CID5120117
Molecular FormulaC19H14Br2N2O3S
Molecular Weight510.21 g/mol
Exact Mass507.91
IUPAC Name2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
SMILESO=C(COc1ccc2cc(Br)ccc2c1Br)NC(=S)Nc1ccc(O)cc1
InChIInChI=1S/C19H14Br2N2O3S/c20-12-2-7-15-11(9-12)1-8-16(18(15)21)26-10-17(25)23-19(27)22-13-3-5-14(24)6-4-13/h1-9,24H,10H2,(H2,22,23,25,27)
InChIKeyNSUGFYHODMIPMM-UHFFFAOYSA-N
XLogP4.96
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.21
LogP ≤ 54.96
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-[(4-bromo-3-chlorophenyl)carbamothioyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetamide
CID 5208760
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
2-(1,6-dibromonaphthalen-2-yl)oxy-N-(4-methoxyphenyl)acetamide
CID 3326030
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide
CID 4636278
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide
CID 4923138
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
CID 4925812
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
CID 3255660
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 3288695
2-(2,4-dibromophenoxy)-N-[(4-fluorophenyl)carbamothioyl]acetamide
CID 3310435
4-tert-butyl-N-[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]benzamide
CID 3380438
N-(2-bromophenyl)-2-(1,6-dibromonaphthalen-2-yl)oxyacetamide
CID 3250022
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120

Frequently Asked Questions

What is the IUPAC name of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide (CID 5120117) is 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide is O=C(COc1ccc2cc(Br)ccc2c1Br)NC(=S)Nc1ccc(O)cc1.
What is the InChIKey of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide?
The InChIKey is NSUGFYHODMIPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N2O3S/c20-12-2-7-15-11(9-12)1-8-16(18(15)21)26-10-17(25)23-19(27)22-13-3-5-14(24)6-4-13/h1-9,24H,10H2,(H2,22,23,25,27).
What are the key properties of 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide?
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide has a molecular weight of 510.21 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5120117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).