3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide

C24H22BrN3O3S — CID 4941688

IUPAC3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C24H22BrN3O3S/c1-3-31-18-12-10-17(11-13-18)26-23(30)19-6-4-5-7-21(19)27-24(32)28-22(29)16-9-8-15(2)20(25)14-16/h4-14H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyAEYRNFVRRRPWRZ-UHFFFAOYSA-N
MW512.43 g/mol
LogP5.54
Rot. Bonds6

About 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide

3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 4941688) has the molecular formula C24H22BrN3O3S and a molecular weight of 512.43 g/mol. Its IUPAC name is 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID4941688
Molecular FormulaC24H22BrN3O3S
Molecular Weight512.43 g/mol
Exact Mass511.06
IUPAC Name3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C24H22BrN3O3S/c1-3-31-18-12-10-17(11-13-18)26-23(30)19-6-4-5-7-21(19)27-24(32)28-22(29)16-9-8-15(2)20(25)14-16/h4-14H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyAEYRNFVRRRPWRZ-UHFFFAOYSA-N
XLogP5.54
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
2-[(3-chlorobenzoyl)carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 4941739
3-bromo-4-ethoxy-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]benzamide
CID 17073820
3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 4941456
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17112990
3-bromo-4-(3-methylbutoxy)-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17339613
3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide (CID 4941688) is 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide is CCOc1ccc(NC(=O)c2ccccc2NC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is AEYRNFVRRRPWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3S/c1-3-31-18-12-10-17(11-13-18)26-23(30)19-6-4-5-7-21(19)27-24(32)28-22(29)16-9-8-15(2)20(25)14-16/h4-14H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide?
3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 512.43 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 4941688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).