2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione

C19H15NO2S — CID 102437151

IUPAC2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCc1cccc(NC2=CC(=O)C(Sc3ccccc3)=CC2=O)c1
InChIInChI=1S/C19H15NO2S/c1-13-6-5-7-14(10-13)20-16-11-18(22)19(12-17(16)21)23-15-8-3-2-4-9-15/h2-12,20H,1H3
InChIKeyUDSZHBIOHHQOBV-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.12
Rot. Bonds4

About 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione

2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 102437151) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID102437151
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCc1cccc(NC2=CC(=O)C(Sc3ccccc3)=CC2=O)c1
InChIInChI=1S/C19H15NO2S/c1-13-6-5-7-14(10-13)20-16-11-18(22)19(12-17(16)21)23-15-8-3-2-4-9-15/h2-12,20H,1H3
InChIKeyUDSZHBIOHHQOBV-UHFFFAOYSA-N
XLogP4.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylanilino)naphthalene-1,4-dione
CID 10515679
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437
2-anilino-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 146457509
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
2-[3-[tert-butyl(dimethyl)silyl]oxyanilino]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 134846304
3-(methylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
CID 134424201
4-amino-3-benzylsulfanyl-6-(3-methylanilino)-1,2,4-triazin-5-one
CID 35755229
N-methyl-3-(3-methylphenyl)sulfanylaniline
CID 117033152
2-methyl-4-N-(3-methylphenyl)-6-N-phenylpyrimidine-4,6-diamine
CID 112876864
2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one
CID 2817765

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione (CID 102437151) is 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione is Cc1cccc(NC2=CC(=O)C(Sc3ccccc3)=CC2=O)c1.
What is the InChIKey of 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UDSZHBIOHHQOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-13-6-5-7-14(10-13)20-16-11-18(22)19(12-17(16)21)23-15-8-3-2-4-9-15/h2-12,20H,1H3.
What are the key properties of 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 321.40 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 102437151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).