3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one

C9H13N3OS2 — CID 115689484

IUPAC3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCC1CSCCS1
InChIInChI=1S/C9H13N3OS2/c13-9-8(10-1-2-11-9)12-5-7-6-14-3-4-15-7/h1-2,7H,3-6H2,(H,10,12)(H,11,13)
InChIKeyAXDQBQIWKKHQHD-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.03
Rot. Bonds3

About 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one

3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one (PubChem CID 115689484) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one
PubChem CID115689484
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Name3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1NCC1CSCCS1
InChIInChI=1S/C9H13N3OS2/c13-9-8(10-1-2-11-9)12-5-7-6-14-3-4-15-7/h1-2,7H,3-6H2,(H,10,12)(H,11,13)
InChIKeyAXDQBQIWKKHQHD-UHFFFAOYSA-N
XLogP1.03
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-dithian-2-ylmethylamino)-3-nitropyridine-4-carbonitrile
CID 115697143
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 115689500
N-(1,4-dithian-2-ylmethyl)pyridin-2-amine
CID 115685335
N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylimidazol-2-amine
CID 106580111
3-[(2-methylcyclohexyl)methylamino]-1H-pyrazin-2-one
CID 115657213
3-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrazin-2-one
CID 115650209
3-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrazin-2-one
CID 106025151
6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
CID 133348873
3-(oxan-3-ylmethylamino)-1H-pyrazin-2-one
CID 115657139
2-N-(1,4-dithian-2-ylmethyl)pyrimidine-2,4-diamine
CID 116797435
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridin-4-amine
CID 103757201
3-[(1-hydroxycyclopentyl)methylamino]-1H-pyrazin-2-one
CID 115677846

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one?
The IUPAC name of 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one (CID 115689484) is 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one?
The canonical SMILES for 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one is O=c1[nH]ccnc1NCC1CSCCS1.
What is the InChIKey of 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one?
The InChIKey is AXDQBQIWKKHQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c13-9-8(10-1-2-11-9)12-5-7-6-14-3-4-15-7/h1-2,7H,3-6H2,(H,10,12)(H,11,13).
What are the key properties of 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one?
3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one has a molecular weight of 243.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dithian-2-ylmethylamino)-1H-pyrazin-2-one is sourced from PubChem (CID 115689484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).