N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride

C17H20ClN3OS — CID 88531052

IUPACN-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1.Cl
InChIInChI=1S/C17H19N3OS.ClH/c1-11(2)12-3-5-13(6-4-12)16(21)20-17(22)19-15-9-7-14(18)8-10-15;/h3-11H,18H2,1-2H3,(H2,19,20,21,22);1H
InChIKeySSIOCIKNBXTGGG-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.94
Rot. Bonds3

About N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride

N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride (PubChem CID 88531052) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
PubChem CID88531052
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC NameN-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1.Cl
InChIInChI=1S/C17H19N3OS.ClH/c1-11(2)12-3-5-13(6-4-12)16(21)20-17(22)19-15-9-7-14(18)8-10-15;/h3-11H,18H2,1-2H3,(H2,19,20,21,22);1H
InChIKeySSIOCIKNBXTGGG-UHFFFAOYSA-N
XLogP3.94
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.94
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-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17195442
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride
CID 87563712
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride?
The IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride (CID 88531052) is N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride?
The canonical SMILES for N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride is CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1.Cl.
What is the InChIKey of N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride?
The InChIKey is SSIOCIKNBXTGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS.ClH/c1-11(2)12-3-5-13(6-4-12)16(21)20-17(22)19-15-9-7-14(18)8-10-15;/h3-11H,18H2,1-2H3,(H2,19,20,21,22);1H.
What are the key properties of N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride?
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride has a molecular weight of 349.89 g/mol, XLogP of 3.94, 3 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-propan-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 88531052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).