(5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea

C8H8N6S — CID 135505917

IUPAC(5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1c[nH]c2nccnc12
InChIInChI=1S/C8H8N6S/c9-8(15)14-13-4-5-3-12-7-6(5)10-1-2-11-7/h1-4H,(H,11,12)(H3,9,14,15)
InChIKeyRKAACVFINHZHAL-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.12
Rot. Bonds2

About (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea

(5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea (PubChem CID 135505917) has the molecular formula C8H8N6S and a molecular weight of 220.26 g/mol. Its IUPAC name is (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name(5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea
PubChem CID135505917
Molecular FormulaC8H8N6S
Molecular Weight220.26 g/mol
Exact Mass220.05
IUPAC Name(5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1c[nH]c2nccnc12
InChIInChI=1S/C8H8N6S/c9-8(15)14-13-4-5-3-12-7-6(5)10-1-2-11-7/h1-4H,(H,11,12)(H3,9,14,15)
InChIKeyRKAACVFINHZHAL-UHFFFAOYSA-N
XLogP0.12
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea?
The IUPAC name of (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea (CID 135505917) is (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea.
What is the SMILES notation for (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea?
The canonical SMILES for (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea is NC(=S)NN=Cc1c[nH]c2nccnc12.
What is the InChIKey of (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea?
The InChIKey is RKAACVFINHZHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6S/c9-8(15)14-13-4-5-3-12-7-6(5)10-1-2-11-7/h1-4H,(H,11,12)(H3,9,14,15).
What are the key properties of (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea?
(5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea has a molecular weight of 220.26 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5H-pyrrolo[2,3-b]pyrazin-7-ylmethylideneamino)thiourea is sourced from PubChem (CID 135505917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).