3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

C18H18N2O3S — CID 134823472

IUPAC3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C1CC(c2ccccc2)NC(SCc2cccc(C(=O)O)c2)N1
InChIInChI=1S/C18H18N2O3S/c21-16-10-15(13-6-2-1-3-7-13)19-18(20-16)24-11-12-5-4-8-14(9-12)17(22)23/h1-9,15,18-19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyJQKBDIMDJOJLCU-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.75
Rot. Bonds5

About 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid

3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 134823472) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
PubChem CID134823472
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C1CC(c2ccccc2)NC(SCc2cccc(C(=O)O)c2)N1
InChIInChI=1S/C18H18N2O3S/c21-16-10-15(13-6-2-1-3-7-13)19-18(20-16)24-11-12-5-4-8-14(9-12)17(22)23/h1-9,15,18-19H,10-11H2,(H,20,21)(H,22,23)
InChIKeyJQKBDIMDJOJLCU-UHFFFAOYSA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid (CID 134823472) is 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is O=C1CC(c2ccccc2)NC(SCc2cccc(C(=O)O)c2)N1.
What is the InChIKey of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is JQKBDIMDJOJLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-16-10-15(13-6-2-1-3-7-13)19-18(20-16)24-11-12-5-4-8-14(9-12)17(22)23/h1-9,15,18-19H,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid?
3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 342.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 134823472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).