1-benzylpyrimidine-2-thione

C11H10N2S — CID 23057303

IUPAC1-benzylpyrimidine-2-thione
SMILESS=c1ncccn1Cc1ccccc1
InChIInChI=1S/C11H10N2S/c14-11-12-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyMWXLMYZSHUDADQ-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.66
Rot. Bonds2

About 1-benzylpyrimidine-2-thione

1-benzylpyrimidine-2-thione (PubChem CID 23057303) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 1-benzylpyrimidine-2-thione.

Molecular Properties

Compound Name1-benzylpyrimidine-2-thione
PubChem CID23057303
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name1-benzylpyrimidine-2-thione
SMILESS=c1ncccn1Cc1ccccc1
InChIInChI=1S/C11H10N2S/c14-11-12-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyMWXLMYZSHUDADQ-UHFFFAOYSA-N
XLogP2.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-benzylpyrimidine-2-thione?
The IUPAC name of 1-benzylpyrimidine-2-thione (CID 23057303) is 1-benzylpyrimidine-2-thione.
What is the SMILES notation for 1-benzylpyrimidine-2-thione?
The canonical SMILES for 1-benzylpyrimidine-2-thione is S=c1ncccn1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrimidine-2-thione?
The InChIKey is MWXLMYZSHUDADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c14-11-12-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 1-benzylpyrimidine-2-thione?
1-benzylpyrimidine-2-thione has a molecular weight of 202.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrimidine-2-thione is sourced from PubChem (CID 23057303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).