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

C14H13FN2S — CID 106478559

IUPAC6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1cccc(Cc2nc(=S)cc(C3CC3)[nH]2)c1
InChIInChI=1S/C14H13FN2S/c15-11-3-1-2-9(6-11)7-13-16-12(10-4-5-10)8-14(18)17-13/h1-3,6,8,10H,4-5,7H2,(H,16,17,18)
InChIKeyUPTCIZROYWZHBD-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.75
Rot. Bonds3

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

6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106478559) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
PubChem CID106478559
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
SMILESFc1cccc(Cc2nc(=S)cc(C3CC3)[nH]2)c1
InChIInChI=1S/C14H13FN2S/c15-11-3-1-2-9(6-11)7-13-16-12(10-4-5-10)8-14(18)17-13/h1-3,6,8,10H,4-5,7H2,(H,16,17,18)
InChIKeyUPTCIZROYWZHBD-UHFFFAOYSA-N
XLogP3.75
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.75
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

6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009
2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478553
6-cyclopropyl-2-(3-fluorophenyl)-1H-pyrimidine-4-thione
CID 106478359
5-bromo-2-[(3-fluorophenyl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479199
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
6-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106478585
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106478535
5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106480403
6-cyclopentyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482015
6-bromo-2-[(3-fluorophenyl)methyl]-4-methyl-1H-benzimidazole
CID 104574451
5-ethyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 63613280
5-(chloromethyl)-2-[(3-fluorophenyl)methyl]-1H-imidazole
CID 63108845

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione (CID 106478559) is 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione is Fc1cccc(Cc2nc(=S)cc(C3CC3)[nH]2)c1.
What is the InChIKey of 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
The InChIKey is UPTCIZROYWZHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c15-11-3-1-2-9(6-11)7-13-16-12(10-4-5-10)8-14(18)17-13/h1-3,6,8,10H,4-5,7H2,(H,16,17,18).
What are the key properties of 6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione?
6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 260.34 g/mol, XLogP of 3.75, 3 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)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).