3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one

C14H14N4OS2 — CID 62929034

IUPAC3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(Sc2nc3ccc(N)cc3s2)c1=O
InChIInChI=1S/C14H14N4OS2/c1-2-6-18-7-5-16-12(13(18)19)21-14-17-10-4-3-9(15)8-11(10)20-14/h3-5,7-8H,2,6,15H2,1H3
InChIKeyXJXWGUUCCNLVHL-UHFFFAOYSA-N
MW318.43 g/mol
LogP3.00
Rot. Bonds4

About 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one

3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one (PubChem CID 62929034) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one
PubChem CID62929034
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(Sc2nc3ccc(N)cc3s2)c1=O
InChIInChI=1S/C14H14N4OS2/c1-2-6-18-7-5-16-12(13(18)19)21-14-17-10-4-3-9(15)8-11(10)20-14/h3-5,7-8H,2,6,15H2,1H3
InChIKeyXJXWGUUCCNLVHL-UHFFFAOYSA-N
XLogP3.00
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-4-pyridinyl)sulfanyl]-1-propylpyrazin-2-one
CID 62927812
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585533
3-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-1-ethylpyrazin-2-one
CID 62929743
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine
CID 54960974
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-pyrimidin-4-ylsulfanyl-1,3-benzothiazol-6-amine
CID 61371413
2-[(6-ethoxy-2-pyridinyl)sulfanyl]-1,3-benzothiazol-6-amine
CID 63589198
2-(4-methylsulfonylphenyl)sulfanyl-1,3-benzothiazol-6-amine
CID 63237947
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
3-[(5-amino-2-hydroxyphenyl)methylamino]-1-propylpyrazin-2-one
CID 62927452

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one?
The IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one (CID 62929034) is 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one is CCCn1ccnc(Sc2nc3ccc(N)cc3s2)c1=O.
What is the InChIKey of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one?
The InChIKey is XJXWGUUCCNLVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-2-6-18-7-5-16-12(13(18)19)21-14-17-10-4-3-9(15)8-11(10)20-14/h3-5,7-8H,2,6,15H2,1H3.
What are the key properties of 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one?
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one has a molecular weight of 318.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-propylpyrazin-2-one is sourced from PubChem (CID 62929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).