sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide

C15H22N6O5S2 — CID 54600381

IUPACsulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCc2c(N)nc(N)nc2N)cc1.O=S(=O)(O)O
InChIInChI=1S/C15H20N6OS.H2O4S/c1-9(22)19-10-4-6-11(7-5-10)23-8-2-3-12-13(16)20-15(18)21-14(12)17;1-5(2,3)4/h4-7H,2-3,8H2,1H3,(H,19,22)(H6,16,17,18,20,21);(H2,1,2,3,4)
InChIKeyVHROHSXSKWKTJQ-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.25
Rot. Bonds6

About sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide

sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide (PubChem CID 54600381) has the molecular formula C15H22N6O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Namesulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide
PubChem CID54600381
Molecular FormulaC15H22N6O5S2
Molecular Weight430.51 g/mol
Exact Mass430.11
IUPAC Namesulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCc2c(N)nc(N)nc2N)cc1.O=S(=O)(O)O
InChIInChI=1S/C15H20N6OS.H2O4S/c1-9(22)19-10-4-6-11(7-5-10)23-8-2-3-12-13(16)20-15(18)21-14(12)17;1-5(2,3)4/h4-7H,2-3,8H2,1H3,(H,19,22)(H6,16,17,18,20,21);(H2,1,2,3,4)
InChIKeyVHROHSXSKWKTJQ-UHFFFAOYSA-N
XLogP1.25
TPSA207.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-sulfanylethylsulfanyl)phenyl]acetamide
CID 117033736
N-[4-(2-hydroxyethylsulfanyl)phenyl]acetamide
CID 611088
2-(4-acetamidophenyl)sulfanylethyl acetate
CID 71349184
N-[4-[3-(3-aminopyrazol-1-yl)propylsulfanyl]phenyl]acetamide
CID 63310941
N-[4-(3-amino-3-methylbutyl)sulfanylphenyl]acetamide
CID 117032830
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
N-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]acetamide
CID 4795879
N-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]phenyl]acetamide
CID 80893591
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethylsulfanyl)phenyl]propylsulfanyl]phenyl]urea
CID 175602052
3-(4-acetamido-2-aminophenyl)sulfanylpropane-1-sulfonic acid
CID 87693576
N-(4,6-diamino-1,3,5-triazin-2-yl)acetamide;sulfuric acid
CID 174450453
ethyl 4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylsulfanyl]benzoate
CID 135976864

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide?
The IUPAC name of sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide (CID 54600381) is sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide.
What is the SMILES notation for sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide?
The canonical SMILES for sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCCCc2c(N)nc(N)nc2N)cc1.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide?
The InChIKey is VHROHSXSKWKTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS.H2O4S/c1-9(22)19-10-4-6-11(7-5-10)23-8-2-3-12-13(16)20-15(18)21-14(12)17;1-5(2,3)4/h4-7H,2-3,8H2,1H3,(H,19,22)(H6,16,17,18,20,21);(H2,1,2,3,4).
What are the key properties of sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide?
sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide has a molecular weight of 430.51 g/mol, XLogP of 1.25, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;N-[4-[3-(2,4,6-triaminopyrimidin-5-yl)propylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 54600381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).