2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone

C12H14N4OS+2 — CID 4744333

IUPAC2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone
SMILESNc1cc(N)[nH+]c(SCC(=O)c2ccccc2)[nH+]1
InChIInChI=1S/C12H12N4OS/c13-10-6-11(14)16-12(15-10)18-7-9(17)8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16)/p+2
InChIKeyRKUVLNONDAQMDT-UHFFFAOYSA-P
MW262.34 g/mol
LogP0.45
Rot. Bonds4

About 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone

2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone (PubChem CID 4744333) has the molecular formula C12H14N4OS+2 and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone
PubChem CID4744333
Molecular FormulaC12H14N4OS+2
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone
SMILESNc1cc(N)[nH+]c(SCC(=O)c2ccccc2)[nH+]1
InChIInChI=1S/C12H12N4OS/c13-10-6-11(14)16-12(15-10)18-7-9(17)8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16)/p+2
InChIKeyRKUVLNONDAQMDT-UHFFFAOYSA-P
XLogP0.45
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021
2-(5-amino-2,3-dichlorophenyl)sulfanyl-1-phenylethanone;hydrochloride
CID 141029178
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
2-(5-chloro-2-fluorophenyl)sulfanyl-1-phenylethanone
CID 54255060
(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate
CID 71371728
1-(4-phenacylsulfanylphenyl)propan-1-one
CID 82164519
2-amino-4-ethyl-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 6942584
2-ethylsulfanyl-1-phenylethanone
CID 2776060
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
4-hydroxy-3-phenacylsulfanyl-6-phenylpyran-2-one
CID 54681232
N,N-dimethyl-3-phenacylsulfanylbenzamide
CID 84558154
2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid
CID 20691400

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone (CID 4744333) is 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone is Nc1cc(N)[nH+]c(SCC(=O)c2ccccc2)[nH+]1.
What is the InChIKey of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is RKUVLNONDAQMDT-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H12N4OS/c13-10-6-11(14)16-12(15-10)18-7-9(17)8-4-2-1-3-5-8/h1-6H,7H2,(H4,13,14,15,16)/p+2.
What are the key properties of 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone?
2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 262.34 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidine-1,3-diium-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 4744333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).