3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C23H20BrN3O2S — CID 17227949

IUPAC3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1Br
InChIInChI=1S/C23H20BrN3O2S/c1-15-11-12-16(14-20(15)24)21(28)26-23(30)25-18-8-6-7-17(13-18)22(29)27(2)19-9-4-3-5-10-19/h3-14H,1-2H3,(H2,25,26,28,30)
InChIKeyZRKOOWHYDCMANZ-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.16
Rot. Bonds4

About 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17227949) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17227949
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1Br
InChIInChI=1S/C23H20BrN3O2S/c1-15-11-12-16(14-20(15)24)21(28)26-23(30)25-18-8-6-7-17(13-18)22(29)27(2)19-9-4-3-5-10-19/h3-14H,1-2H3,(H2,25,26,28,30)
InChIKeyZRKOOWHYDCMANZ-UHFFFAOYSA-N
XLogP5.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-methylbenzamide
CID 46762150
3-bromo-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17228010
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227923
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
N-[3-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-methylbenzamide
CID 26162821
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 17227949) is 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is ZRKOOWHYDCMANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-15-11-12-16(14-20(15)24)21(28)26-23(30)25-18-8-6-7-17(13-18)22(29)27(2)19-9-4-3-5-10-19/h3-14H,1-2H3,(H2,25,26,28,30).
What are the key properties of 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 482.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17227949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).