2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione

C16H19FN2S — CID 106475202

IUPAC2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(C)(C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H19FN2S/c1-4-5-13-10-14(20)19-15(18-13)16(2,3)11-6-8-12(17)9-7-11/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyHOWQYMDAQYAXJJ-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.56
Rot. Bonds4

About 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione

2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475202) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475202
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C(C)(C)c2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H19FN2S/c1-4-5-13-10-14(20)19-15(18-13)16(2,3)11-6-8-12(17)9-7-11/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyHOWQYMDAQYAXJJ-UHFFFAOYSA-N
XLogP4.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.56
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-Ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-thione
CID 911732
2-Methyl-4-spiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]thione
CID 3697209
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
2-ethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4(6H)-thione
CID 911834
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
3-tert-butyl-N-[3-[4-[3-(4-fluorophenyl)propyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
CID 143052873
3-tert-butyl-N-[3-[4-[2-(4-fluorophenyl)ethyl]phenyl]prop-1-en-2-yl]-2H-pyrrol-5-amine
CID 143052980
2-(3-fluorophenyl)-6-methyl-4(3H)-pyrimidinethione
CID 53331000
2-(4-fluorophenyl)-6-methyl-4(3H)-pyrimidinethione
CID 53331001

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione (CID 106475202) is 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C(C)(C)c2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is HOWQYMDAQYAXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-4-5-13-10-14(20)19-15(18-13)16(2,3)11-6-8-12(17)9-7-11/h6-10H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione?
2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 290.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)propan-2-yl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).