2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine

C13H17FN2S — CID 8875433

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
SMILESCC1(C)CN=C(SCc2cccc(F)c2)NC1
InChIInChI=1S/C13H17FN2S/c1-13(2)8-15-12(16-9-13)17-7-10-4-3-5-11(14)6-10/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyMFKUAKNHSIJAJE-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.04
Rot. Bonds2

About 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine

2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine (PubChem CID 8875433) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
PubChem CID8875433
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
SMILESCC1(C)CN=C(SCc2cccc(F)c2)NC1
InChIInChI=1S/C13H17FN2S/c1-13(2)8-15-12(16-9-13)17-7-10-4-3-5-11(14)6-10/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyMFKUAKNHSIJAJE-UHFFFAOYSA-N
XLogP3.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2966629
4H-1,3-Thiazin-2-amine, 5,6-dihydro-N-(2-phenylethyl)-
CID 2363238
N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
2-([(2-Fluorophenyl)methyl]sulfanyl)-4,5-dihydro-1H-imidazole
CID 573297
2-(Benzylthio)-1,4,5,6-tetrahydropyrimidine hydrochloride
CID 2936783
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
(5r)-5-Methyl-N-(2-Phenylethyl)-4,5-Dihydro-1,3-Thiazol-2-Amine
CID 934585
4-fluorobenzyl N'-cyano-N-propan-2-ylcarbamimidothioate
CID 660446
2-(Benzylsulfanyl)-1,4,5,6-tetrahydropyrimidine
CID 2806603
2-[(2-fluorobenzyl)thio]-4,5-dihydro-1H-imidazole hydrochloride
CID 2921931
2-benzylsulfanyl-4,5-dihydro-1H-imidazole Hydrochloride
CID 2806593

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine (CID 8875433) is 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine is CC1(C)CN=C(SCc2cccc(F)c2)NC1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
The InChIKey is MFKUAKNHSIJAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-13(2)8-15-12(16-9-13)17-7-10-4-3-5-11(14)6-10/h3-6H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine?
2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine has a molecular weight of 252.36 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4,6-dihydro-1H-pyrimidine is sourced from PubChem (CID 8875433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).