3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide

C13H15N5S — CID 55102849

IUPAC3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide
SMILESCN(C)c1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C13H15N5S/c1-18(2)10-5-3-9(4-6-10)17-13-11(12(14)19)15-7-8-16-13/h3-8H,1-2H3,(H2,14,19)(H,16,17)
InChIKeyGUTQSOIBBZUHRS-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.92
Rot. Bonds4

About 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide

3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide (PubChem CID 55102849) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide
PubChem CID55102849
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide
SMILESCN(C)c1ccc(Nc2nccnc2C(N)=S)cc1
InChIInChI=1S/C13H15N5S/c1-18(2)10-5-3-9(4-6-10)17-13-11(12(14)19)15-7-8-16-13/h3-8H,1-2H3,(H2,14,19)(H,16,17)
InChIKeyGUTQSOIBBZUHRS-UHFFFAOYSA-N
XLogP1.92
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide (CID 55102849) is 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide is CN(C)c1ccc(Nc2nccnc2C(N)=S)cc1.
What is the InChIKey of 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide?
The InChIKey is GUTQSOIBBZUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-18(2)10-5-3-9(4-6-10)17-13-11(12(14)19)15-7-8-16-13/h3-8H,1-2H3,(H2,14,19)(H,16,17).
What are the key properties of 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide?
3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide has a molecular weight of 273.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide is sourced from PubChem (CID 55102849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).