2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C13H11F2N3O2S — CID 106475422

IUPAC2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2c(F)ccc([N+](=O)[O-])c2F)[nH]1
InChIInChI=1S/C13H11F2N3O2S/c1-6(2)8-5-10(21)17-13(16-8)11-7(14)3-4-9(12(11)15)18(19)20/h3-6H,1-2H3,(H,16,17,21)
InChIKeyOHCPLMDOCMLZRH-UHFFFAOYSA-N
MW311.31 g/mol
LogP4.12
Rot. Bonds3

About 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione

2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475422) has the molecular formula C13H11F2N3O2S and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475422
Molecular FormulaC13H11F2N3O2S
Molecular Weight311.31 g/mol
Exact Mass311.05
IUPAC Name2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(-c2c(F)ccc([N+](=O)[O-])c2F)[nH]1
InChIInChI=1S/C13H11F2N3O2S/c1-6(2)8-5-10(21)17-13(16-8)11-7(14)3-4-9(12(11)15)18(19)20/h3-6H,1-2H3,(H,16,17,21)
InChIKeyOHCPLMDOCMLZRH-UHFFFAOYSA-N
XLogP4.12
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 54.12
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-difluoro-3-nitrophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 79756615
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
CID 79755846
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79768439
2-[5-fluoro-2-(trifluoromethyl)phenyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475464
5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
CID 79767644
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395562
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
2-[[5-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757966

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475422) is 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(-c2c(F)ccc([N+](=O)[O-])c2F)[nH]1.
What is the InChIKey of 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OHCPLMDOCMLZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2S/c1-6(2)8-5-10(21)17-13(16-8)11-7(14)3-4-9(12(11)15)18(19)20/h3-6H,1-2H3,(H,16,17,21).
What are the key properties of 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 311.31 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).