(9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one

C9H16N4OS — CID 7353183

IUPAC(9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one
SMILESCC1(C)C[C@@]2(C)NNC(=O)CN2C(=S)N1
InChIInChI=1S/C9H16N4OS/c1-8(2)5-9(3)12-11-6(14)4-13(9)7(15)10-8/h12H,4-5H2,1-3H3,(H,10,15)(H,11,14)/t9-/m0/s1
InChIKeyLMFNGKNBVRKSAM-VIFPVBQESA-N
MW228.32 g/mol
LogP-0.30
Rot. Bonds

About (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one

(9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one (PubChem CID 7353183) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one.

Molecular Properties

Compound Name(9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one
PubChem CID7353183
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name(9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one
SMILESCC1(C)C[C@@]2(C)NNC(=O)CN2C(=S)N1
InChIInChI=1S/C9H16N4OS/c1-8(2)5-9(3)12-11-6(14)4-13(9)7(15)10-8/h12H,4-5H2,1-3H3,(H,10,15)(H,11,14)/t9-/m0/s1
InChIKeyLMFNGKNBVRKSAM-VIFPVBQESA-N
XLogP-0.30
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11687426
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CID 686023
(6S)-6-hydroxy-1-(2-hydroxyethyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 95987321
3,3,4a,7-tetramethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione
CID 10332895
(3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 169409369
4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione
CID 12597375
(3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 7174169
3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 126478459
(6S)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 794281
(6R)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 794282
3,3-dimethyl-1-(1-methylcyclopentyl)piperazine-2,5-dione
CID 64973685
3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 5295501

Frequently Asked Questions

What is the IUPAC name of (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one?
The IUPAC name of (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one (CID 7353183) is (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one.
What is the SMILES notation for (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one?
The canonical SMILES for (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one is CC1(C)C[C@@]2(C)NNC(=O)CN2C(=S)N1.
What is the InChIKey of (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one?
The InChIKey is LMFNGKNBVRKSAM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N4OS/c1-8(2)5-9(3)12-11-6(14)4-13(9)7(15)10-8/h12H,4-5H2,1-3H3,(H,10,15)(H,11,14)/t9-/m0/s1.
What are the key properties of (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one?
(9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one has a molecular weight of 228.32 g/mol, XLogP of -0.30, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one is sourced from PubChem (CID 7353183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).