N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide

C22H18BrN3O3S — CID 17235775

IUPACN-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O3S/c1-29-19-12-7-15(23)13-18(19)21(28)26-22(30)25-17-10-8-16(9-11-17)24-20(27)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,27)(H2,25,26,28,30)
InChIKeyBNSZWZFZHJYNIC-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.84
Rot. Bonds5

About N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide

N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide (PubChem CID 17235775) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
PubChem CID17235775
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC NameN-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O3S/c1-29-19-12-7-15(23)13-18(19)21(28)26-22(30)25-17-10-8-16(9-11-17)24-20(27)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,27)(H2,25,26,28,30)
InChIKeyBNSZWZFZHJYNIC-UHFFFAOYSA-N
XLogP4.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.84
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-[[4-(benzylcarbamoyl)phenyl]carbamothioyl]-5-bromo-2-methoxybenzamide
CID 28640143
3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 1326744
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
5-bromo-2-methoxy-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 1338406
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17232156
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235901
5-bromo-N-[[3-(ethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17230990
N-[(3-benzamidophenyl)carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17235186

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide?
The IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide (CID 17235775) is N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide?
The InChIKey is BNSZWZFZHJYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-29-19-12-7-15(23)13-18(19)21(28)26-22(30)25-17-10-8-16(9-11-17)24-20(27)14-5-3-2-4-6-14/h2-13H,1H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide?
N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide has a molecular weight of 484.38 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamidophenyl)carbamothioyl]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 17235775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).