5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione

C23H18N4OS — CID 11516842

IUPAC5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione
SMILESCOc1cccc(/N=N/C2C(c3ccccc3)=NC(=S)N=C2c2ccccc2)c1
InChIInChI=1S/C23H18N4OS/c1-28-19-14-8-13-18(15-19)26-27-22-20(16-9-4-2-5-10-16)24-23(29)25-21(22)17-11-6-3-7-12-17/h2-15,22H,1H3/b27-26+
InChIKeyYOJAQPHLMIDQEX-CYYJNZCTSA-N
MW398.49 g/mol
LogP5.42
Rot. Bonds5

About 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione

5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione (PubChem CID 11516842) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione
PubChem CID11516842
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione
SMILESCOc1cccc(/N=N/C2C(c3ccccc3)=NC(=S)N=C2c2ccccc2)c1
InChIInChI=1S/C23H18N4OS/c1-28-19-14-8-13-18(15-19)26-27-22-20(16-9-4-2-5-10-16)24-23(29)25-21(22)17-11-6-3-7-12-17/h2-15,22H,1H3/b27-26+
InChIKeyYOJAQPHLMIDQEX-CYYJNZCTSA-N
XLogP5.42
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-methoxyphenyl)-naphthalen-2-yldiazene
CID 581663
4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
CID 3971376
sodium N-(3-methoxyphenyl)iminosulfamate
CID 23715155
ethyl 4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-5H-pyrimidine-5-carboxylate
CID 102102570
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
2-methoxy-1-[3-methoxy-4-(3-methoxyphenyl)phenyl]-4-(2-methoxyphenyl)benzene
CID 174295636
(3-methoxyphenyl)-[(3-methoxyphenyl)methyl]diazene
CID 157276293
anisole;N,N'-diphenylmethanediimine
CID 157139667
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
CID 139245906
CID 139245906
(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119086

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione?
The IUPAC name of 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione (CID 11516842) is 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione.
What is the SMILES notation for 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione?
The canonical SMILES for 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione is COc1cccc(/N=N/C2C(c3ccccc3)=NC(=S)N=C2c2ccccc2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione?
The InChIKey is YOJAQPHLMIDQEX-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-28-19-14-8-13-18(15-19)26-27-22-20(16-9-4-2-5-10-16)24-23(29)25-21(22)17-11-6-3-7-12-17/h2-15,22H,1H3/b27-26+.
What are the key properties of 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione?
5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione has a molecular weight of 398.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)diazenyl]-4,6-diphenyl-5H-pyrimidine-2-thione is sourced from PubChem (CID 11516842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).