(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione

C13H15N3O3S — CID 11609022

IUPAC(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
SMILESO=[N+]([O-])c1cccc([C@@H]2NC(=S)N[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C13H15N3O3S/c17-16(18)9-4-1-3-8(7-9)11-10-5-2-6-19-12(10)15-13(20)14-11/h1,3-4,7,10-12H,2,5-6H2,(H2,14,15,20)/t10-,11-,12-/m0/s1
InChIKeyQHIKSJDBEJWFGU-SRVKXCTJSA-N
MW293.35 g/mol
LogP1.87
Rot. Bonds2

About (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione

(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione (PubChem CID 11609022) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
PubChem CID11609022
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione
SMILESO=[N+]([O-])c1cccc([C@@H]2NC(=S)N[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C13H15N3O3S/c17-16(18)9-4-1-3-8(7-9)11-10-5-2-6-19-12(10)15-13(20)14-11/h1,3-4,7,10-12H,2,5-6H2,(H2,14,15,20)/t10-,11-,12-/m0/s1
InChIKeyQHIKSJDBEJWFGU-SRVKXCTJSA-N
XLogP1.87
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
CID 100857230
4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
CID 74604471
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2398813
(2S,4R)-4-methyl-2-(3-nitrophenyl)-1,3-dioxane
CID 786807
(3-nitrophenyl)cycloheptane
CID 142001294
(4aR,5R,10bR)-5-(4-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11243835
2-(3-nitrophenyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-benzo[d][1,3]oxazine
CID 592203
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
(2R,5R)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 6999249
6-(3-nitrophenyl)-4-phenyl-3,6-dihydro-2H-pyran
CID 135015738
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The IUPAC name of (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione (CID 11609022) is (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The canonical SMILES for (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione is O=[N+]([O-])c1cccc([C@@H]2NC(=S)N[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
The InChIKey is QHIKSJDBEJWFGU-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-16(18)9-4-1-3-8(7-9)11-10-5-2-6-19-12(10)15-13(20)14-11/h1,3-4,7,10-12H,2,5-6H2,(H2,14,15,20)/t10-,11-,12-/m0/s1.
What are the key properties of (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione?
(4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione has a molecular weight of 293.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-4-(3-nitrophenyl)-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 11609022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).