S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate

C22H17NO3S — CID 12842076

IUPACS-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate
SMILESCc1ccc(N(C(=O)Sc2ccccc2)C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17NO3S/c1-16-12-14-18(15-13-16)23(22(26)27-19-10-6-3-7-11-19)21(25)20(24)17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyZTRMYQIEWUWBNQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.12
Rot. Bonds4

About S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate

S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate (PubChem CID 12842076) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate.

Molecular Properties

Compound NameS-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate
PubChem CID12842076
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC NameS-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate
SMILESCc1ccc(N(C(=O)Sc2ccccc2)C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17NO3S/c1-16-12-14-18(15-13-16)23(22(26)27-19-10-6-3-7-11-19)21(25)20(24)17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyZTRMYQIEWUWBNQ-UHFFFAOYSA-N
XLogP5.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)but-2-enamide
CID 138968307
N-(2-oxo-2-phenylacetyl)-N-phenylbenzamide
CID 11782445
N-[1-(N-benzoyl-4-methylanilino)ethenyl]-N-(4-methylphenyl)benzamide
CID 13213795
2-[(4-methylphenyl)methylidene]-1-phenylbutane-1,3-dione
CID 23267679
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
(Z)-4-methoxy-2-(4-methylphenyl)sulfanyl-1-phenylbut-2-en-1-one
CID 46243033
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
benzoic acid;4-methylbenzoic acid
CID 71272637
(E)-1-(4-methylphenyl)-3-methylsulfanyl-3-phenylsulfanylprop-2-en-1-one
CID 122386644
1,1-dimethyl-3-(4-methylphenyl)-3-phenylurea
CID 15856392

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate?
The IUPAC name of S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate (CID 12842076) is S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate.
What is the SMILES notation for S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate?
The canonical SMILES for S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate is Cc1ccc(N(C(=O)Sc2ccccc2)C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate?
The InChIKey is ZTRMYQIEWUWBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3S/c1-16-12-14-18(15-13-16)23(22(26)27-19-10-6-3-7-11-19)21(25)20(24)17-8-4-2-5-9-17/h2-15H,1H3.
What are the key properties of S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate?
S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate has a molecular weight of 375.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)carbamothioate is sourced from PubChem (CID 12842076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).