2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione

C11H9FN2S2 — CID 106476363

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
SMILESFc1cccc(SCc2nccc(=S)[nH]2)c1
InChIInChI=1S/C11H9FN2S2/c12-8-2-1-3-9(6-8)16-7-10-13-5-4-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyGTEMKTRQXKXKEE-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.57
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione

2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione (PubChem CID 106476363) has the molecular formula C11H9FN2S2 and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
PubChem CID106476363
Molecular FormulaC11H9FN2S2
Molecular Weight252.34 g/mol
Exact Mass252.02
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
SMILESFc1cccc(SCc2nccc(=S)[nH]2)c1
InChIInChI=1S/C11H9FN2S2/c12-8-2-1-3-9(6-8)16-7-10-13-5-4-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyGTEMKTRQXKXKEE-UHFFFAOYSA-N
XLogP3.57
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476481
2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476482
[2-[(3-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
CID 66072743
2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476364
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
2-[(2-chloro-4-fluorophenyl)methyl]-1H-pyrimidine-6-thione
CID 106476395
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287364
2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-6-thione
CID 106476434
2-[(3-fluorophenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941386
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66070463
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione (CID 106476363) is 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione is Fc1cccc(SCc2nccc(=S)[nH]2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
The InChIKey is GTEMKTRQXKXKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2S2/c12-8-2-1-3-9(6-8)16-7-10-13-5-4-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione?
2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione has a molecular weight of 252.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).