5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide

C12H19N5OS — CID 3001176

IUPAC5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide
SMILESCCCN(CCC)c1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C12H19N5OS/c1-3-5-17(6-4-2)12-9(10(13)18)15-7-8(16-12)11(14)19/h7H,3-6H2,1-2H3,(H2,13,18)(H2,14,19)
InChIKeyFYKDBHZZYXCSLQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.84
Rot. Bonds7

About 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide

5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide (PubChem CID 3001176) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide
PubChem CID3001176
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide
SMILESCCCN(CCC)c1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C12H19N5OS/c1-3-5-17(6-4-2)12-9(10(13)18)15-7-8(16-12)11(14)19/h7H,3-6H2,1-2H3,(H2,13,18)(H2,14,19)
InChIKeyFYKDBHZZYXCSLQ-UHFFFAOYSA-N
XLogP0.84
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
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 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide?
The IUPAC name of 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide (CID 3001176) is 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide?
The canonical SMILES for 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide is CCCN(CCC)c1nc(C(N)=S)cnc1C(N)=O.
What is the InChIKey of 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide?
The InChIKey is FYKDBHZZYXCSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-3-5-17(6-4-2)12-9(10(13)18)15-7-8(16-12)11(14)19/h7H,3-6H2,1-2H3,(H2,13,18)(H2,14,19).
What are the key properties of 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide?
5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamothioyl-3-(dipropylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 3001176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).