2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide

C23H15BrClN3O4S — CID 4627474

IUPAC2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C23H15BrClN3O4S/c24-13-5-8-15(9-6-13)32-12-20(29)27-23(33)26-19-10-7-14(11-18(19)25)28-21(30)16-3-1-2-4-17(16)22(28)31/h1-11H,12H2,(H2,26,27,29,33)
InChIKeyLKXLICHDUKOPIF-UHFFFAOYSA-N
MW544.81 g/mol
LogP4.80
Rot. Bonds5

About 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide (PubChem CID 4627474) has the molecular formula C23H15BrClN3O4S and a molecular weight of 544.81 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
PubChem CID4627474
Molecular FormulaC23H15BrClN3O4S
Molecular Weight544.81 g/mol
Exact Mass542.97
IUPAC Name2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
SMILESO=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C23H15BrClN3O4S/c24-13-5-8-15(9-6-13)32-12-20(29)27-23(33)26-19-10-7-14(11-18(19)25)28-21(30)16-3-1-2-4-17(16)22(28)31/h1-11H,12H2,(H2,26,27,29,33)
InChIKeyLKXLICHDUKOPIF-UHFFFAOYSA-N
XLogP4.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.81
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide
CID 4627699
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 3524960
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3525131
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4626816
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3519498
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4627245
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 4634338
2-(4-bromophenoxy)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 21212223
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4627710
2-[[2-(4-bromophenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 3342560

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide (CID 4627474) is 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide is O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is LKXLICHDUKOPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClN3O4S/c24-13-5-8-15(9-6-13)32-12-20(29)27-23(33)26-19-10-7-14(11-18(19)25)28-21(30)16-3-1-2-4-17(16)22(28)31/h1-11H,12H2,(H2,26,27,29,33).
What are the key properties of 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 544.81 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 4627474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).