N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide

C20H15BrClN3O3S — CID 3547891

IUPACN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClN3O3S/c21-18-15-4-2-1-3-12(15)7-10-16(18)28-11-17(26)24-25-20(29)23-19(27)13-5-8-14(22)9-6-13/h1-10H,11H2,(H,24,26)(H2,23,25,27,29)
InChIKeyFXDWESAXEWORPT-UHFFFAOYSA-N
MW492.78 g/mol
LogP3.97
Rot. Bonds4

About N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide

N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide (PubChem CID 3547891) has the molecular formula C20H15BrClN3O3S and a molecular weight of 492.78 g/mol. Its IUPAC name is N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide
PubChem CID3547891
Molecular FormulaC20H15BrClN3O3S
Molecular Weight492.78 g/mol
Exact Mass490.97
IUPAC NameN-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide
SMILESO=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15BrClN3O3S/c21-18-15-4-2-1-3-12(15)7-10-16(18)28-11-17(26)24-25-20(29)23-19(27)13-5-8-14(22)9-6-13/h1-10H,11H2,(H,24,26)(H2,23,25,27,29)
InChIKeyFXDWESAXEWORPT-UHFFFAOYSA-N
XLogP3.97
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.78
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17357061
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 4513120
3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073163
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3474300
2-(1-bromonaphthalen-2-yl)oxy-N-(4-chlorophenyl)acetamide
CID 1010815
N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-2,4-dichlorobenzohydrazide
CID 3367158
4-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbenzamide
CID 24605889
N'-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-2-(1-bromonaphthalen-2-yl)oxyacetohydrazide
CID 17096541
(E)-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117503
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
N-[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925252
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3499300

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide?
The IUPAC name of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide (CID 3547891) is N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide?
The canonical SMILES for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide is O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide?
The InChIKey is FXDWESAXEWORPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O3S/c21-18-15-4-2-1-3-12(15)7-10-16(18)28-11-17(26)24-25-20(29)23-19(27)13-5-8-14(22)9-6-13/h1-10H,11H2,(H,24,26)(H2,23,25,27,29).
What are the key properties of N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide?
N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide has a molecular weight of 492.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-chlorobenzamide is sourced from PubChem (CID 3547891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).