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

C14H15FN2S — CID 106475269

IUPAC2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C14H15FN2S/c1-2-4-12-9-14(18)17-13(16-12)8-10-5-3-6-11(15)7-10/h3,5-7,9H,2,4,8H2,1H3,(H,16,17,18)
InChIKeyOSIOTIBXIUAXCU-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.82
Rot. Bonds4

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

2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475269) has the molecular formula C14H15FN2S and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475269
Molecular FormulaC14H15FN2S
Molecular Weight262.35 g/mol
Exact Mass262.09
IUPAC Name2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C14H15FN2S/c1-2-4-12-9-14(18)17-13(16-12)8-10-5-3-6-11(15)7-10/h3,5-7,9H,2,4,8H2,1H3,(H,16,17,18)
InChIKeyOSIOTIBXIUAXCU-UHFFFAOYSA-N
XLogP3.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
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-Benzyl-6-methyl-4,4-bis(trifluoromethyl)-1,4-dihydro-5-pyrimidinecarbonitrile
CID 935696
4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile
CID 1133443
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
AC1Nta8W
CID 5376550
2-methyl-6-phenyl-1H-1,3,5-triazine-4-thione
CID 53946923
2-Ethyl-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-7-thiol
CID 17598814
2-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 21833487
2-(2,4-difluorophenyl)-N-(5-methyl-4-methylidene-3H-pyridin-2-yl)ethanethioamide
CID 89324735
2-(4-Fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478697
6-(4-fluorophenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106514537
N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine
CID 118656314
6-(4-Fluoro-3-methylphenyl)-2-methyl-1,4-dihydropyrimidine
CID 123786161

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (CID 106475269) is 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(Cc2cccc(F)c2)[nH]1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is OSIOTIBXIUAXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2S/c1-2-4-12-9-14(18)17-13(16-12)8-10-5-3-6-11(15)7-10/h3,5-7,9H,2,4,8H2,1H3,(H,16,17,18).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 262.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).