8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid

C20H16N8OS — CID 143465268

IUPAC8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid
SMILESCn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(C(=O)S)cn23)cn1
InChIInChI=1S/C20H16N8OS/c1-26-10-13(8-23-26)17-9-22-19-18(25-16(20(29)30)11-28(17)19)24-14-2-4-15(5-3-14)27-7-6-21-12-27/h2-12H,1H3,(H,24,25)(H,29,30)
InChIKeyMZBCQLLXWFWZQJ-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.13
Rot. Bonds5

About 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid

8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid (PubChem CID 143465268) has the molecular formula C20H16N8OS and a molecular weight of 416.47 g/mol. Its IUPAC name is 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid.

Molecular Properties

Compound Name8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid
PubChem CID143465268
Molecular FormulaC20H16N8OS
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid
SMILESCn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(C(=O)S)cn23)cn1
InChIInChI=1S/C20H16N8OS/c1-26-10-13(8-23-26)17-9-22-19-18(25-16(20(29)30)11-28(17)19)24-14-2-4-15(5-3-14)27-7-6-21-12-27/h2-12H,1H3,(H,24,25)(H,29,30)
InChIKeyMZBCQLLXWFWZQJ-UHFFFAOYSA-N
XLogP3.13
TPSA94.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
The IUPAC name of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid (CID 143465268) is 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid.
What is the SMILES notation for 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
The canonical SMILES for 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid is Cn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(C(=O)S)cn23)cn1.
What is the InChIKey of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
The InChIKey is MZBCQLLXWFWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8OS/c1-26-10-13(8-23-26)17-9-22-19-18(25-16(20(29)30)11-28(17)19)24-14-2-4-15(5-3-14)27-7-6-21-12-27/h2-12H,1H3,(H,24,25)(H,29,30).
What are the key properties of 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid?
8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid has a molecular weight of 416.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-6-carbothioic S-acid is sourced from PubChem (CID 143465268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).