3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide

C12H15N5OS — CID 3001178

IUPAC3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide
SMILESC=CCN(CC=C)c1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C12H15N5OS/c1-3-5-17(6-4-2)12-9(10(13)18)15-7-8(16-12)11(14)19/h3-4,7H,1-2,5-6H2,(H2,13,18)(H2,14,19)
InChIKeyKSTZKPLYIQMIAJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.39
Rot. Bonds7

About 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide

3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide (PubChem CID 3001178) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide
PubChem CID3001178
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide
SMILESC=CCN(CC=C)c1nc(C(N)=S)cnc1C(N)=O
InChIInChI=1S/C12H15N5OS/c1-3-5-17(6-4-2)12-9(10(13)18)15-7-8(16-12)11(14)19/h3-4,7H,1-2,5-6H2,(H2,13,18)(H2,14,19)
InChIKeyKSTZKPLYIQMIAJ-UHFFFAOYSA-N
XLogP0.39
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide?
The IUPAC name of 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide (CID 3001178) is 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide is C=CCN(CC=C)c1nc(C(N)=S)cnc1C(N)=O.
What is the InChIKey of 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide?
The InChIKey is KSTZKPLYIQMIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-3-5-17(6-4-2)12-9(10(13)18)15-7-8(16-12)11(14)19/h3-4,7H,1-2,5-6H2,(H2,13,18)(H2,14,19).
What are the key properties of 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide?
3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide has a molecular weight of 277.35 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]-5-carbamothioylpyrazine-2-carboxamide is sourced from PubChem (CID 3001178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).