S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate

C19H12ClN3O2S — CID 171663381

IUPACS-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H12ClN3O2S/c1-11-2-4-13(5-3-11)18(25)26-19-22-16(15(10-21)17(24)23-19)12-6-8-14(20)9-7-12/h2-9H,1H3,(H,22,23,24)
InChIKeyBWHFAUUSSAFZCP-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.20
Rot. Bonds3

About S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate

S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate (PubChem CID 171663381) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate
PubChem CID171663381
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC NameS-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C19H12ClN3O2S/c1-11-2-4-13(5-3-11)18(25)26-19-22-16(15(10-21)17(24)23-19)12-6-8-14(20)9-7-12/h2-9H,1H3,(H,22,23,24)
InChIKeyBWHFAUUSSAFZCP-UHFFFAOYSA-N
XLogP4.20
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate?
The IUPAC name of S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate (CID 171663381) is S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate.
What is the SMILES notation for S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate?
The canonical SMILES for S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate is Cc1ccc(C(=O)Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate?
The InChIKey is BWHFAUUSSAFZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c1-11-2-4-13(5-3-11)18(25)26-19-22-16(15(10-21)17(24)23-19)12-6-8-14(20)9-7-12/h2-9H,1H3,(H,22,23,24).
What are the key properties of S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate?
S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate has a molecular weight of 381.84 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 171663381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).