3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione

C14H18N2S — CID 3038157

IUPAC3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C14H18N2S/c1-11-9-14(2,3)15-13(17)16(11)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,17)
InChIKeyVPLAWQQORNUSTM-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.06
Rot. Bonds2

About 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 3038157) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID3038157
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C14H18N2S/c1-11-9-14(2,3)15-13(17)16(11)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,17)
InChIKeyVPLAWQQORNUSTM-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 3038157) is 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is VPLAWQQORNUSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-11-9-14(2,3)15-13(17)16(11)10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,17).
What are the key properties of 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 246.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3038157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).