6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione

C13H11FN2S — CID 106478359

IUPAC6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
SMILESFc1cccc(-c2nc(=S)cc(C3CC3)[nH]2)c1
InChIInChI=1S/C13H11FN2S/c14-10-3-1-2-9(6-10)13-15-11(8-4-5-8)7-12(17)16-13/h1-3,6-8H,4-5H2,(H,15,16,17)
InChIKeyFMDZFBIBPZXJKV-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.82
Rot. Bonds2

About 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione

6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione (PubChem CID 106478359) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
PubChem CID106478359
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
SMILESFc1cccc(-c2nc(=S)cc(C3CC3)[nH]2)c1
InChIInChI=1S/C13H11FN2S/c14-10-3-1-2-9(6-10)13-15-11(8-4-5-8)7-12(17)16-13/h1-3,6-8H,4-5H2,(H,15,16,17)
InChIKeyFMDZFBIBPZXJKV-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481904
6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106478585
6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478559
6-ethyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 94076931
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106478535
2-(4-bromo-3,5-dimethylphenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478506
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009
6-cyclopropyl-2-(1H-imidazol-2-yl)-1H-pyrimidine-4-thione
CID 136696572
2-amino-6-(3-fluorophenyl)-1H-1,3,5-triazine-4-thione
CID 115279054
6-cyclopropyl-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
CID 106478421
2-(5-bromo-2-pyridinyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478379
6-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106481823

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione (CID 106478359) is 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione is Fc1cccc(-c2nc(=S)cc(C3CC3)[nH]2)c1.
What is the InChIKey of 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
The InChIKey is FMDZFBIBPZXJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c14-10-3-1-2-9(6-10)13-15-11(8-4-5-8)7-12(17)16-13/h1-3,6-8H,4-5H2,(H,15,16,17).
What are the key properties of 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione?
6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione has a molecular weight of 246.31 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).