S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate

C19H16N2O3S — CID 4570711

IUPACS-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
SMILESCOc1cc(OC)cc(C(=O)Sc2nccc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3S/c1-23-15-10-14(11-16(12-15)24-2)18(22)25-19-20-9-8-17(21-19)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyWLAHYRJDOIYHQY-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.09
Rot. Bonds5

About S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate

S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate (PubChem CID 4570711) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
PubChem CID4570711
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC NameS-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
SMILESCOc1cc(OC)cc(C(=O)Sc2nccc(-c3ccccc3)n2)c1
InChIInChI=1S/C19H16N2O3S/c1-23-15-10-14(11-16(12-15)24-2)18(22)25-19-20-9-8-17(21-19)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyWLAHYRJDOIYHQY-UHFFFAOYSA-N
XLogP4.09
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate
CID 71900145
2-[3-(4-methoxyphenyl)phenyl]-4-phenylpyrimidine
CID 102598819
S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate
CID 4749807
S-pyridin-2-yl 4-methoxybenzenecarbothioate
CID 5097621
(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate
CID 134110592
2,4-diphenylpyrimidine;yttrium
CID 59738567
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
(3,5-dimethoxyphenyl)-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 67120454
1-[2-(4-methoxyphenyl)-4-pyridinyl]ethanone
CID 141329056
2-[3-(2-methoxy-4-pyridinyl)phenyl]-4-phenylpyrimidine
CID 134837723
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490

Frequently Asked Questions

What is the IUPAC name of S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
The IUPAC name of S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate (CID 4570711) is S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate.
What is the SMILES notation for S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
The canonical SMILES for S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate is COc1cc(OC)cc(C(=O)Sc2nccc(-c3ccccc3)n2)c1.
What is the InChIKey of S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
The InChIKey is WLAHYRJDOIYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-23-15-10-14(11-16(12-15)24-2)18(22)25-19-20-9-8-17(21-19)13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate?
S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate has a molecular weight of 352.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate is sourced from PubChem (CID 4570711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).