2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide

C23H20Br3N3O4S — CID 3255660

IUPAC2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)c(Br)c1
InChIInChI=1S/C23H20Br3N3O4S/c1-2-13-3-7-18(17(25)9-13)32-11-20(30)27-23(34)29-28-21(31)12-33-19-8-4-14-10-15(24)5-6-16(14)22(19)26/h3-10H,2,11-12H2,1H3,(H,28,31)(H2,27,29,30,34)
InChIKeyFQDAXUWKQIIVMM-UHFFFAOYSA-N
MW674.21 g/mol
LogP5.17
Rot. Bonds7

About 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide

2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide (PubChem CID 3255660) has the molecular formula C23H20Br3N3O4S and a molecular weight of 674.21 g/mol. Its IUPAC name is 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
PubChem CID3255660
Molecular FormulaC23H20Br3N3O4S
Molecular Weight674.21 g/mol
Exact Mass670.87
IUPAC Name2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)c(Br)c1
InChIInChI=1S/C23H20Br3N3O4S/c1-2-13-3-7-18(17(25)9-13)32-11-20(30)27-23(34)29-28-21(31)12-33-19-8-4-14-10-15(24)5-6-16(14)22(19)26/h3-10H,2,11-12H2,1H3,(H,28,31)(H2,27,29,30,34)
InChIKeyFQDAXUWKQIIVMM-UHFFFAOYSA-N
XLogP5.17
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.21
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-ethylphenoxy)-N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3259623
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]pentanamide
CID 4925812
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-methylbutanamide
CID 4923138
methyl N-[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamate
CID 3251592
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 5120117
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3293934
N-[(4-bromo-3-chlorophenyl)carbamothioyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetamide
CID 5208760
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-2-cyclopentylacetamide
CID 54786938
2-(2-bromo-4-ethylphenoxy)-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]acetamide
CID 3255658
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide
CID 4636278
2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
CID 4505568

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide (CID 3255660) is 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide is CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide?
The InChIKey is FQDAXUWKQIIVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br3N3O4S/c1-2-13-3-7-18(17(25)9-13)32-11-20(30)27-23(34)29-28-21(31)12-33-19-8-4-14-10-15(24)5-6-16(14)22(19)26/h3-10H,2,11-12H2,1H3,(H,28,31)(H2,27,29,30,34).
What are the key properties of 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide?
2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide has a molecular weight of 674.21 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-ethylphenoxy)-N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).