4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione

C13H16N2S2 — CID 3048646

IUPAC4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccccc1S
InChIInChI=1S/C13H16N2S2/c1-9-8-13(2,3)14-12(17)15(9)10-6-4-5-7-11(10)16/h4-8,16H,1-3H3,(H,14,17)
InChIKeyHYMDTYGHYSUVHW-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.35
Rot. Bonds1

About 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione

4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione (PubChem CID 3048646) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione
PubChem CID3048646
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccccc1S
InChIInChI=1S/C13H16N2S2/c1-9-8-13(2,3)14-12(17)15(9)10-6-4-5-7-11(10)16/h4-8,16H,1-3H3,(H,14,17)
InChIKeyHYMDTYGHYSUVHW-UHFFFAOYSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione (CID 3048646) is 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccccc1S.
What is the InChIKey of 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione?
The InChIKey is HYMDTYGHYSUVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-9-8-13(2,3)14-12(17)15(9)10-6-4-5-7-11(10)16/h4-8,16H,1-3H3,(H,14,17).
What are the key properties of 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione?
4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione has a molecular weight of 264.42 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-3-(2-sulfanylphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 3048646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).