4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide

C23H20BrN3O3S — CID 56697874

IUPAC4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide
SMILESCOc1ccc(NC(=S)NC(NC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-30-19-13-11-18(12-14-19)25-23(31)27-21(20(28)15-5-3-2-4-6-15)26-22(29)16-7-9-17(24)10-8-16/h2-14,21H,1H3,(H,26,29)(H2,25,27,31)
InChIKeyVEFQNOXJQVNTAW-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.38
Rot. Bonds7

About 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide

4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide (PubChem CID 56697874) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide
PubChem CID56697874
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide
SMILESCOc1ccc(NC(=S)NC(NC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O3S/c1-30-19-13-11-18(12-14-19)25-23(31)27-21(20(28)15-5-3-2-4-6-15)26-22(29)16-7-9-17(24)10-8-16/h2-14,21H,1H3,(H,26,29)(H2,25,27,31)
InChIKeyVEFQNOXJQVNTAW-UHFFFAOYSA-N
XLogP4.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-anilino-2-oxo-2-phenylethyl]-4-methoxybenzamide
CID 978963
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
N-[(1S)-1-(3-chloroanilino)-2-oxo-2-phenylethyl]-4-methoxybenzamide
CID 985155
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98116914
N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
CID 1101094
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
N-[[(4-bromophenyl)-phenylmethylidene]amino]-4-methoxybenzamide
CID 2288457
4-bromo-N-[4-(1-oxo-1-phenylbutan-2-yl)oxyphenyl]benzamide
CID 19645092
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
N-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 984908
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide?
The IUPAC name of 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide (CID 56697874) is 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide is COc1ccc(NC(=S)NC(NC(=O)c2ccc(Br)cc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide?
The InChIKey is VEFQNOXJQVNTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-30-19-13-11-18(12-14-19)25-23(31)27-21(20(28)15-5-3-2-4-6-15)26-22(29)16-7-9-17(24)10-8-16/h2-14,21H,1H3,(H,26,29)(H2,25,27,31).
What are the key properties of 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide?
4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide has a molecular weight of 498.40 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(4-methoxyphenyl)carbamothioylamino]-2-oxo-2-phenylethyl]benzamide is sourced from PubChem (CID 56697874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).