2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione

C14H14F2N2S — CID 106475191

IUPAC2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2cc(F)cc(F)c2)[nH]1
InChIInChI=1S/C14H14F2N2S/c1-2-3-12-8-14(19)18-13(17-12)6-9-4-10(15)7-11(16)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyPHLMCRBNMXYDHF-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.96
Rot. Bonds4

About 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione

2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475191) has the molecular formula C14H14F2N2S and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475191
Molecular FormulaC14H14F2N2S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2cc(F)cc(F)c2)[nH]1
InChIInChI=1S/C14H14F2N2S/c1-2-3-12-8-14(19)18-13(17-12)6-9-4-10(15)7-11(16)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19)
InChIKeyPHLMCRBNMXYDHF-UHFFFAOYSA-N
XLogP3.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.96
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
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
AC1Nta8W
CID 5376550
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
4-[(3,5-difluorophenyl)methyl]-5-ethyl-2-methyl-6-methylidene-1H-pyrimidine
CID 139479780
2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione
CID 139665120
2-(3-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172147
2-(2-fluorophenyl)-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172155

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (CID 106475191) is 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(Cc2cc(F)cc(F)c2)[nH]1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is PHLMCRBNMXYDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2S/c1-2-3-12-8-14(19)18-13(17-12)6-9-4-10(15)7-11(16)5-9/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 280.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).