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

C22H19Br2N3O5S — CID 3307662

IUPACN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1
InChIInChI=1S/C22H19Br2N3O5S/c1-30-15-4-6-16(7-5-15)31-11-19(28)25-22(33)27-26-20(29)12-32-18-9-2-13-10-14(23)3-8-17(13)21(18)24/h2-10H,11-12H2,1H3,(H,26,29)(H2,25,27,28,33)
InChIKeyHVLGMNRPCQTOSD-UHFFFAOYSA-N
MW597.29 g/mol
LogP3.85
Rot. Bonds7

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

N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 3307662) has the molecular formula C22H19Br2N3O5S and a molecular weight of 597.29 g/mol. Its IUPAC name is N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID3307662
Molecular FormulaC22H19Br2N3O5S
Molecular Weight597.29 g/mol
Exact Mass594.94
IUPAC NameN-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1
InChIInChI=1S/C22H19Br2N3O5S/c1-30-15-4-6-16(7-5-15)31-11-19(28)25-22(33)27-26-20(29)12-32-18-9-2-13-10-14(23)3-8-17(13)21(18)24/h2-10H,11-12H2,1H3,(H,26,29)(H2,25,27,28,33)
InChIKeyHVLGMNRPCQTOSD-UHFFFAOYSA-N
XLogP3.85
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.29
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(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-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-hydroxyphenyl)carbamothioyl]acetamide
CID 5120117
2-(1,6-dibromonaphthalen-2-yl)oxy-N-(4-methoxyphenyl)acetamide
CID 3326030
5-bromo-2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17094608
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate
CID 3454697
N-[(4-bromo-3-chlorophenyl)carbamothioyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetamide
CID 5208760
2-(2,4-dibromophenoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]acetamide
CID 4505568
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117503

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide (CID 3307662) is N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1.
What is the InChIKey of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is HVLGMNRPCQTOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2N3O5S/c1-30-15-4-6-16(7-5-15)31-11-19(28)25-22(33)27-26-20(29)12-32-18-9-2-13-10-14(23)3-8-17(13)21(18)24/h2-10H,11-12H2,1H3,(H,26,29)(H2,25,27,28,33).
What are the key properties of N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 597.29 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 3307662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).