N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide

C22H18BrN3O2S — CID 54791811

IUPACN-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrN3O2S/c1-14-4-2-3-5-19(14)21(28)24-17-10-12-18(13-11-17)25-22(29)26-20(27)15-6-8-16(23)9-7-15/h2-13H,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyFICFGQANBQYKJS-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.14
Rot. Bonds4

About N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide

N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide (PubChem CID 54791811) has the molecular formula C22H18BrN3O2S and a molecular weight of 468.38 g/mol. Its IUPAC name is N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
PubChem CID54791811
Molecular FormulaC22H18BrN3O2S
Molecular Weight468.38 g/mol
Exact Mass467.03
IUPAC NameN-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrN3O2S/c1-14-4-2-3-5-19(14)21(28)24-17-10-12-18(13-11-17)25-22(29)26-20(27)15-6-8-16(23)9-7-15/h2-13H,1H3,(H,24,28)(H2,25,26,27,29)
InChIKeyFICFGQANBQYKJS-UHFFFAOYSA-N
XLogP5.14
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(acetylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 961064
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
N-[4-(2,2-dimethylpropanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251764
N-(4-carbamothioylphenyl)-2-methylbenzamide
CID 24709642
N-[4-(acetylcarbamothioylamino)phenyl]-4-bromobenzamide
CID 5121140
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
CID 17353928
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide (CID 54791811) is N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The InChIKey is FICFGQANBQYKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O2S/c1-14-4-2-3-5-19(14)21(28)24-17-10-12-18(13-11-17)25-22(29)26-20(27)15-6-8-16(23)9-7-15/h2-13H,1H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide has a molecular weight of 468.38 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 54791811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).