6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

C16H16N2S2 — CID 106519841

IUPAC6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cccc3ccsc23)[nH]1
InChIInChI=1S/C16H16N2S2/c1-3-5-13-17-14(10(2)16(19)18-13)12-7-4-6-11-8-9-20-15(11)12/h4,6-9H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyBJJOCEUMAHBQQA-UHFFFAOYSA-N
MW300.45 g/mol
LogP5.28
Rot. Bonds3

About 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione

6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (PubChem CID 106519841) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
PubChem CID106519841
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
SMILESCCCc1nc(=S)c(C)c(-c2cccc3ccsc23)[nH]1
InChIInChI=1S/C16H16N2S2/c1-3-5-13-17-14(10(2)16(19)18-13)12-7-4-6-11-8-9-20-15(11)12/h4,6-9H,3,5H2,1-2H3,(H,17,18,19)
InChIKeyBJJOCEUMAHBQQA-UHFFFAOYSA-N
XLogP5.28
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
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 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione (CID 106519841) is 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is CCCc1nc(=S)c(C)c(-c2cccc3ccsc23)[nH]1.
What is the InChIKey of 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
The InChIKey is BJJOCEUMAHBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-3-5-13-17-14(10(2)16(19)18-13)12-7-4-6-11-8-9-20-15(11)12/h4,6-9H,3,5H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione?
6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione has a molecular weight of 300.45 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).