3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide

C11H19N5OS — CID 114127823

IUPAC3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide
SMILESCN(C)CCOCCNc1nccnc1C(N)=S
InChIInChI=1S/C11H19N5OS/c1-16(2)6-8-17-7-5-15-11-9(10(12)18)13-3-4-14-11/h3-4H,5-8H2,1-2H3,(H2,12,18)(H,14,15)
InChIKeyQVFZQNHNDGXXTH-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.10
Rot. Bonds8

About 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide

3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide (PubChem CID 114127823) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide
PubChem CID114127823
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide
SMILESCN(C)CCOCCNc1nccnc1C(N)=S
InChIInChI=1S/C11H19N5OS/c1-16(2)6-8-17-7-5-15-11-9(10(12)18)13-3-4-14-11/h3-4H,5-8H2,1-2H3,(H2,12,18)(H,14,15)
InChIKeyQVFZQNHNDGXXTH-UHFFFAOYSA-N
XLogP0.10
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide (CID 114127823) is 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide is CN(C)CCOCCNc1nccnc1C(N)=S.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide?
The InChIKey is QVFZQNHNDGXXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-16(2)6-8-17-7-5-15-11-9(10(12)18)13-3-4-14-11/h3-4H,5-8H2,1-2H3,(H2,12,18)(H,14,15).
What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide?
3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide has a molecular weight of 269.37 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethoxy]ethylamino]pyrazine-2-carbothioamide is sourced from PubChem (CID 114127823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).