N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

C25H20BrN3O4S — CID 4513120

IUPACN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)COc1cccc2ccccc12
InChIInChI=1S/C25H20BrN3O4S/c26-24-19-10-4-2-7-17(19)12-13-21(24)33-15-23(31)28-29-25(34)27-22(30)14-32-20-11-5-8-16-6-1-3-9-18(16)20/h1-13H,14-15H2,(H,28,31)(H2,27,29,30,34)
InChIKeyRIGSOYJNKLXUKC-UHFFFAOYSA-N
MW538.42 g/mol
LogP4.24
Rot. Bonds6

About N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide

N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (PubChem CID 4513120) has the molecular formula C25H20BrN3O4S and a molecular weight of 538.42 g/mol. Its IUPAC name is N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.

Molecular Properties

Compound NameN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
PubChem CID4513120
Molecular FormulaC25H20BrN3O4S
Molecular Weight538.42 g/mol
Exact Mass537.04
IUPAC NameN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)COc1cccc2ccccc12
InChIInChI=1S/C25H20BrN3O4S/c26-24-19-10-4-2-7-17(19)12-13-21(24)33-15-23(31)28-29-25(34)27-22(30)14-32-20-11-5-8-16-6-1-3-9-18(16)20/h1-13H,14-15H2,(H,28,31)(H2,27,29,30,34)
InChIKeyRIGSOYJNKLXUKC-UHFFFAOYSA-N
XLogP4.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 54.24
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

N-[[[2-(4-bromo-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513457
N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513307
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide
CID 3547891
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4512986
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3474300
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117503
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-2,2,2-trifluoroacetohydrazide
CID 3955420
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176402

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The IUPAC name of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide (CID 4513120) is N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide.
What is the SMILES notation for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The canonical SMILES for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)COc1cccc2ccccc12.
What is the InChIKey of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The InChIKey is RIGSOYJNKLXUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4S/c26-24-19-10-4-2-7-17(19)12-13-21(24)33-15-23(31)28-29-25(34)27-22(30)14-32-20-11-5-8-16-6-1-3-9-18(16)20/h1-13H,14-15H2,(H,28,31)(H2,27,29,30,34).
What are the key properties of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide has a molecular weight of 538.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide is sourced from PubChem (CID 4513120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).