4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium

C14H18N3O2S+ — CID 21233966

IUPAC4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium
SMILESCSC1=[N+](c2cccc([N+](=O)[O-])c2)C(C)=CC(C)(C)N1
InChIInChI=1S/C14H17N3O2S/c1-10-9-14(2,3)15-13(20-4)16(10)11-6-5-7-12(8-11)17(18)19/h5-9H,1-4H3/p+1
InChIKeyWHNYQDUXPVHBHH-UHFFFAOYSA-O
MW292.38 g/mol
LogP3.24
Rot. Bonds2

About 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium

4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium (PubChem CID 21233966) has the molecular formula C14H18N3O2S+ and a molecular weight of 292.38 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium.

Molecular Properties

Compound Name4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium
PubChem CID21233966
Molecular FormulaC14H18N3O2S+
Molecular Weight292.38 g/mol
Exact Mass292.11
IUPAC Name4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium
SMILESCSC1=[N+](c2cccc([N+](=O)[O-])c2)C(C)=CC(C)(C)N1
InChIInChI=1S/C14H17N3O2S/c1-10-9-14(2,3)15-13(20-4)16(10)11-6-5-7-12(8-11)17(18)19/h5-9H,1-4H3/p+1
InChIKeyWHNYQDUXPVHBHH-UHFFFAOYSA-O
XLogP3.24
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline
CID 23433644
1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
bis(3-nitrophenyl)diazene
CID 10858607
4-fluoro-2-methyl-1-(3-nitrophenyl)benzene
CID 57155248
4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol
CID 6995790
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
S-(3-nitrophenyl) methanethioate
CID 91545239

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium?
The IUPAC name of 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium (CID 21233966) is 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium.
What is the SMILES notation for 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium?
The canonical SMILES for 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium is CSC1=[N+](c2cccc([N+](=O)[O-])c2)C(C)=CC(C)(C)N1.
What is the InChIKey of 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium?
The InChIKey is WHNYQDUXPVHBHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3O2S/c1-10-9-14(2,3)15-13(20-4)16(10)11-6-5-7-12(8-11)17(18)19/h5-9H,1-4H3/p+1.
What are the key properties of 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium?
4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium has a molecular weight of 292.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium is sourced from PubChem (CID 21233966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).