2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine

C11H18N4O2S — CID 80786198

IUPAC2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine
SMILESCCCNc1cncc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N4O2S/c1-2-4-13-10-6-12-7-11(15-10)14-9-3-5-18(16,17)8-9/h6-7,9H,2-5,8H2,1H3,(H2,13,14,15)
InChIKeyXCQWUKURTCKEMN-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.90
Rot. Bonds5

About 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine

2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine (PubChem CID 80786198) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine
PubChem CID80786198
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine
SMILESCCCNc1cncc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N4O2S/c1-2-4-13-10-6-12-7-11(15-10)14-9-3-5-18(16,17)8-9/h6-7,9H,2-5,8H2,1H3,(H2,13,14,15)
InChIKeyXCQWUKURTCKEMN-UHFFFAOYSA-N
XLogP0.90
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80784747
4-[[6-(propylamino)pyrazin-2-yl]amino]cyclohexan-1-ol
CID 80770120
methyl 6-[(1,1-dioxothiolan-3-yl)amino]pyrazine-2-carboxylate
CID 66457874
2-N-(3-ethylcyclohexyl)-6-N-propylpyrazine-2,6-diamine
CID 80840757
5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine
CID 104533086
2-N-(1-ethylpiperidin-3-yl)-6-N-propylpyrazine-2,6-diamine
CID 80800932
6-N-propyl-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazine-2,6-diamine
CID 80798375
3-N-[2-(dimethylamino)ethyl]-5-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112944923
2-N-(2,3-dimethylcyclohexyl)-6-N-propylpyrazine-2,6-diamine
CID 80777015
4-N-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80772276
2-N-(2-cyclobutylethyl)-6-N-propylpyrazine-2,6-diamine
CID 113479503
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine (CID 80786198) is 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine is CCCNc1cncc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine?
The InChIKey is XCQWUKURTCKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-2-4-13-10-6-12-7-11(15-10)14-9-3-5-18(16,17)8-9/h6-7,9H,2-5,8H2,1H3,(H2,13,14,15).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine?
2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine has a molecular weight of 270.36 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine is sourced from PubChem (CID 80786198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).