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

C14H16FN3S — CID 82457301

IUPAC6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCc2ccccc2F)[nH]1
InChIInChI=1S/C14H16FN3S/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-5-3-4-6-11(10)15/h3-7,9H,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyYRXWCBVYTNWCIC-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.01
Rot. Bonds4

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

6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 82457301) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID82457301
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1nc(=S)cc(NCc2ccccc2F)[nH]1
InChIInChI=1S/C14H16FN3S/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-5-3-4-6-11(10)15/h3-7,9H,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyYRXWCBVYTNWCIC-UHFFFAOYSA-N
XLogP4.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-[(2-fluorophenyl)methylamino]-1H-pyrimidine-4-thione
CID 82457241
6-[(2-fluorophenyl)methylamino]-2-propyl-1H-pyrimidine-4-thione
CID 82457358
N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331
6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515384
6-N-[(2-fluorophenyl)methyl]-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855276
6-chloro-4-N-ethyl-2-N-[(2-fluorophenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 80776835
4-[(2-aminophenyl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136979430
6-[(2S)-2-aminopropyl]-2-chloro-5-fluoro-N-[(2-fluorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155067008
6-chloro-N-[(2-fluorophenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 112724528
N-[(2-fluorophenyl)methyl]-5,6-dimethoxy-1H-benzimidazol-2-amine
CID 82563008
2-(2-fluorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136891447
2-(2-fluorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)ethyl]acetamide
CID 136891448

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione (CID 82457301) is 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1nc(=S)cc(NCc2ccccc2F)[nH]1.
What is the InChIKey of 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is YRXWCBVYTNWCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-5-3-4-6-11(10)15/h3-7,9H,8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione?
6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 277.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methylamino]-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).