2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid

C13H17N4OS3+ — CID 175115357

IUPAC2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid
SMILESCc1ncc(C[n+]2csc(CCOC(=S)S)c2C)c(N)n1
InChIInChI=1S/C13H16N4OS3/c1-8-11(3-4-18-13(19)20)21-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2-,14,15,16,19,20)/p+1
InChIKeyMIAUWDJYAXPZFI-UHFFFAOYSA-O
MW341.51 g/mol
LogP1.85
Rot. Bonds5

About 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid (PubChem CID 175115357) has the molecular formula C13H17N4OS3+ and a molecular weight of 341.51 g/mol. Its IUPAC name is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid.

Molecular Properties

Compound Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid
PubChem CID175115357
Molecular FormulaC13H17N4OS3+
Molecular Weight341.51 g/mol
Exact Mass341.06
IUPAC Name2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid
SMILESCc1ncc(C[n+]2csc(CCOC(=S)S)c2C)c(N)n1
InChIInChI=1S/C13H16N4OS3/c1-8-11(3-4-18-13(19)20)21-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2-,14,15,16,19,20)/p+1
InChIKeyMIAUWDJYAXPZFI-UHFFFAOYSA-O
XLogP1.85
TPSA64.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid?
The IUPAC name of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid (CID 175115357) is 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid.
What is the SMILES notation for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid?
The canonical SMILES for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid is Cc1ncc(C[n+]2csc(CCOC(=S)S)c2C)c(N)n1.
What is the InChIKey of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid?
The InChIKey is MIAUWDJYAXPZFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4OS3/c1-8-11(3-4-18-13(19)20)21-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2-,14,15,16,19,20)/p+1.
What are the key properties of 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid?
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid has a molecular weight of 341.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid is sourced from PubChem (CID 175115357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).