2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione

C14H14N2S — CID 106478384

IUPAC2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C14H14N2S/c17-14-9-12(11-6-7-11)15-13(16-14)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16,17)
InChIKeyXNRCQWFOQIPDCX-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.61
Rot. Bonds3

About 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione

2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106478384) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106478384
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C14H14N2S/c17-14-9-12(11-6-7-11)15-13(16-14)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16,17)
InChIKeyXNRCQWFOQIPDCX-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106478384) is 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is XNRCQWFOQIPDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c17-14-9-12(11-6-7-11)15-13(16-14)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,15,16,17).
What are the key properties of 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione?
2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 242.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).