N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide

C15H15N3OS — CID 87562968

IUPACN-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C15H15N3OS/c1-10-2-4-11(5-3-10)14(19)18-15(20)17-13-8-6-12(16)7-9-13/h2-9H,16H2,1H3,(H2,17,18,19,20)
InChIKeyDMBOFEOUPUGZDX-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.70
Rot. Bonds2

About N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide

N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 87562968) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
PubChem CID87562968
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameN-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1
InChIInChI=1S/C15H15N3OS/c1-10-2-4-11(5-3-10)14(19)18-15(20)17-13-8-6-12(16)7-9-13/h2-9H,16H2,1H3,(H2,17,18,19,20)
InChIKeyDMBOFEOUPUGZDX-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.70
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-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
N-[(4-aminophenyl)carbamothioyl]-4-bromo-3-methylbenzamide;hydrochloride
CID 87563712
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide (CID 87562968) is N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is DMBOFEOUPUGZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-2-4-11(5-3-10)14(19)18-15(20)17-13-8-6-12(16)7-9-13/h2-9H,16H2,1H3,(H2,17,18,19,20).
What are the key properties of N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide?
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 285.37 g/mol, XLogP of 2.70, 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-methylbenzamide is sourced from PubChem (CID 87562968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).