N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride

C15H15BrClN3OS — CID 87563712

IUPACN-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC(=S)Nc2ccc(N)cc2)ccc1Br.Cl
InChIInChI=1S/C15H14BrN3OS.ClH/c1-9-8-10(2-7-13(9)16)14(20)19-15(21)18-12-5-3-11(17)4-6-12;/h2-8H,17H2,1H3,(H2,18,19,20,21);1H
InChIKeyLIBBMMHTCJTIQU-UHFFFAOYSA-N
MW400.73 g/mol
LogP3.89
Rot. Bonds2

About N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride

N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride (PubChem CID 87563712) has the molecular formula C15H15BrClN3OS and a molecular weight of 400.73 g/mol. Its IUPAC name is N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride
PubChem CID87563712
Molecular FormulaC15H15BrClN3OS
Molecular Weight400.73 g/mol
Exact Mass398.98
IUPAC NameN-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride
SMILESCc1cc(C(=O)NC(=S)Nc2ccc(N)cc2)ccc1Br.Cl
InChIInChI=1S/C15H14BrN3OS.ClH/c1-9-8-10(2-7-13(9)16)14(20)19-15(21)18-12-5-3-11(17)4-6-12;/h2-8H,17H2,1H3,(H2,18,19,20,21);1H
InChIKeyLIBBMMHTCJTIQU-UHFFFAOYSA-N
XLogP3.89
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.73
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride
CID 87280640
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
4-bromo-3-methyl-N-(4-methylphenyl)benzamide
CID 113396750
N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
CID 87563448
3-bromo-4-methyl-N-[[4-[(E)-2-phenylethenyl]phenyl]carbamothioyl]benzamide
CID 6232744
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride?
The IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride (CID 87563712) is N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride?
The canonical SMILES for N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride is Cc1cc(C(=O)NC(=S)Nc2ccc(N)cc2)ccc1Br.Cl.
What is the InChIKey of N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride?
The InChIKey is LIBBMMHTCJTIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS.ClH/c1-9-8-10(2-7-13(9)16)14(20)19-15(21)18-12-5-3-11(17)4-6-12;/h2-8H,17H2,1H3,(H2,18,19,20,21);1H.
What are the key properties of N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride?
N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride has a molecular weight of 400.73 g/mol, XLogP of 3.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride is sourced from PubChem (CID 87563712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).