3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide

C11H17N5S — CID 114086675

IUPAC3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide
SMILESCC1CN(C)CCN1c1nccnc1C(N)=S
InChIInChI=1S/C11H17N5S/c1-8-7-15(2)5-6-16(8)11-9(10(12)17)13-3-4-14-11/h3-4,8H,5-7H2,1-2H3,(H2,12,17)
InChIKeyBUAWCBIOEGVBPW-UHFFFAOYSA-N
MW251.36 g/mol
LogP0.25
Rot. Bonds2

About 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide

3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide (PubChem CID 114086675) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide
PubChem CID114086675
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide
SMILESCC1CN(C)CCN1c1nccnc1C(N)=S
InChIInChI=1S/C11H17N5S/c1-8-7-15(2)5-6-16(8)11-9(10(12)17)13-3-4-14-11/h3-4,8H,5-7H2,1-2H3,(H2,12,17)
InChIKeyBUAWCBIOEGVBPW-UHFFFAOYSA-N
XLogP0.25
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide?
The IUPAC name of 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide (CID 114086675) is 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide is CC1CN(C)CCN1c1nccnc1C(N)=S.
What is the InChIKey of 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide?
The InChIKey is BUAWCBIOEGVBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-8-7-15(2)5-6-16(8)11-9(10(12)17)13-3-4-14-11/h3-4,8H,5-7H2,1-2H3,(H2,12,17).
What are the key properties of 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide?
3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide has a molecular weight of 251.36 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpiperazin-1-yl)pyrazine-2-carbothioamide is sourced from PubChem (CID 114086675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).