(methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate

C13H14N8S — CID 89358391

IUPAC(methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate
SMILESC=NS/C(=N\C)Nc1nccn2c(-c3cnn(C)c3)cnc12
InChIInChI=1S/C13H14N8S/c1-14-13(22-15-2)19-11-12-17-7-10(21(12)5-4-16-11)9-6-18-20(3)8-9/h4-8H,2H2,1,3H3,(H,14,16,19)
InChIKeyWOOBZHBDPRVTSL-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.88
Rot. Bonds3

About (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate

(methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate (PubChem CID 89358391) has the molecular formula C13H14N8S and a molecular weight of 314.38 g/mol. Its IUPAC name is (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate.

Molecular Properties

Compound Name(methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate
PubChem CID89358391
Molecular FormulaC13H14N8S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name(methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate
SMILESC=NS/C(=N\C)Nc1nccn2c(-c3cnn(C)c3)cnc12
InChIInChI=1S/C13H14N8S/c1-14-13(22-15-2)19-11-12-17-7-10(21(12)5-4-16-11)9-6-18-20(3)8-9/h4-8H,2H2,1,3H3,(H,14,16,19)
InChIKeyWOOBZHBDPRVTSL-UHFFFAOYSA-N
XLogP1.88
TPSA84.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate?
The IUPAC name of (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate (CID 89358391) is (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate.
What is the SMILES notation for (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate?
The canonical SMILES for (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate is C=NS/C(=N\C)Nc1nccn2c(-c3cnn(C)c3)cnc12.
What is the InChIKey of (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate?
The InChIKey is WOOBZHBDPRVTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8S/c1-14-13(22-15-2)19-11-12-17-7-10(21(12)5-4-16-11)9-6-18-20(3)8-9/h4-8H,2H2,1,3H3,(H,14,16,19).
What are the key properties of (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate?
(methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate has a molecular weight of 314.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (methylideneamino) N'-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]carbamimidothioate is sourced from PubChem (CID 89358391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).