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

C18H10ClN3O2S — CID 171663355

IUPACS-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C18H10ClN3O2S/c19-13-8-6-11(7-9-13)15-14(10-20)16(23)22-18(21-15)25-17(24)12-4-2-1-3-5-12/h1-9H,(H,21,22,23)
InChIKeyJHMBFAKOBPEJLP-UHFFFAOYSA-N
MW367.82 g/mol
LogP3.89
Rot. Bonds3

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

S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate (PubChem CID 171663355) has the molecular formula C18H10ClN3O2S and a molecular weight of 367.82 g/mol. Its IUPAC name is S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate
PubChem CID171663355
Molecular FormulaC18H10ClN3O2S
Molecular Weight367.82 g/mol
Exact Mass367.02
IUPAC NameS-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C18H10ClN3O2S/c19-13-8-6-11(7-9-13)15-14(10-20)16(23)22-18(21-15)25-17(24)12-4-2-1-3-5-12/h1-9H,(H,21,22,23)
InChIKeyJHMBFAKOBPEJLP-UHFFFAOYSA-N
XLogP3.89
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 53.89
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] benzenecarbothioate?
The IUPAC name of S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate (CID 171663355) is S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate?
The canonical SMILES for S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate is N#Cc1c(-c2ccc(Cl)cc2)nc(SC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate?
The InChIKey is JHMBFAKOBPEJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O2S/c19-13-8-6-11(7-9-13)15-14(10-20)16(23)22-18(21-15)25-17(24)12-4-2-1-3-5-12/h1-9H,(H,21,22,23).
What are the key properties of S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate?
S-[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl] benzenecarbothioate has a molecular weight of 367.82 g/mol, XLogP of 3.89, 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] benzenecarbothioate is sourced from PubChem (CID 171663355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).