N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide

C18H16N4O2S — CID 22002296

IUPACN'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide
SMILESCSc1nc(NNC(=O)c2ccccc2)cc(Oc2ccccc2)n1
InChIInChI=1S/C18H16N4O2S/c1-25-18-19-15(21-22-17(23)13-8-4-2-5-9-13)12-16(20-18)24-14-10-6-3-7-11-14/h2-12H,1H3,(H,22,23)(H,19,20,21)
InChIKeyJTBAFIOMCAKFQJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.75
Rot. Bonds6

About N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide

N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide (PubChem CID 22002296) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide
PubChem CID22002296
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide
SMILESCSc1nc(NNC(=O)c2ccccc2)cc(Oc2ccccc2)n1
InChIInChI=1S/C18H16N4O2S/c1-25-18-19-15(21-22-17(23)13-8-4-2-5-9-13)12-16(20-18)24-14-10-6-3-7-11-14/h2-12H,1H3,(H,22,23)(H,19,20,21)
InChIKeyJTBAFIOMCAKFQJ-UHFFFAOYSA-N
XLogP3.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide?
The IUPAC name of N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide (CID 22002296) is N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide?
The canonical SMILES for N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide is CSc1nc(NNC(=O)c2ccccc2)cc(Oc2ccccc2)n1.
What is the InChIKey of N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide?
The InChIKey is JTBAFIOMCAKFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-25-18-19-15(21-22-17(23)13-8-4-2-5-9-13)12-16(20-18)24-14-10-6-3-7-11-14/h2-12H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide?
N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide has a molecular weight of 352.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfanyl-6-phenoxypyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 22002296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).