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

C11H9FN2S — CID 106476298

IUPAC2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
SMILESFc1ccc(Cc2nccc(=S)[nH]2)cc1
InChIInChI=1S/C11H9FN2S/c12-9-3-1-8(2-4-9)7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyPVLZQSSIVATLKB-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.87
Rot. Bonds2

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

2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione (PubChem CID 106476298) has the molecular formula C11H9FN2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
PubChem CID106476298
Molecular FormulaC11H9FN2S
Molecular Weight220.27 g/mol
Exact Mass220.05
IUPAC Name2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
SMILESFc1ccc(Cc2nccc(=S)[nH]2)cc1
InChIInChI=1S/C11H9FN2S/c12-9-3-1-8(2-4-9)7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyPVLZQSSIVATLKB-UHFFFAOYSA-N
XLogP2.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.87
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

5-(2,4,6-trifluorophenyl)-1H-pyrimidine-6-thione
CID 69546212
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-ethyl-2-(2-fluorophenyl)-N'-methylethanimidamide
CID 143515569
4-[(2-Fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3318224
4-[(4-Fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4021189
4-[(4-Fluorophenyl)methyl]-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 4242041
4-[(2-Fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 4553956
2-[(4-Fluorophenyl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 13780010
3-[(2-fluorobenzyl)amino]pyrazine-2(1H)-thione
CID 51358672
2-(3-fluorophenyl)-6-methyl-4(3H)-pyrimidinethione
CID 53331000

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione (CID 106476298) is 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione is Fc1ccc(Cc2nccc(=S)[nH]2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
The InChIKey is PVLZQSSIVATLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2S/c12-9-3-1-8(2-4-9)7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione?
2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione has a molecular weight of 220.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).