6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione

C15H12N2S2 — CID 106519826

IUPAC6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2cccc3ccsc23)[nH]c(C2CC2)n1
InChIInChI=1S/C15H12N2S2/c18-13-8-12(16-15(17-13)10-4-5-10)11-3-1-2-9-6-7-19-14(9)11/h1-3,6-8,10H,4-5H2,(H,16,17,18)
InChIKeyPBWBWVAEAYPMCX-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.90
Rot. Bonds2

About 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione

6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106519826) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106519826
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC Name6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2cccc3ccsc23)[nH]c(C2CC2)n1
InChIInChI=1S/C15H12N2S2/c18-13-8-12(16-15(17-13)10-4-5-10)11-3-1-2-9-6-7-19-14(9)11/h1-3,6-8,10H,4-5H2,(H,16,17,18)
InChIKeyPBWBWVAEAYPMCX-UHFFFAOYSA-N
XLogP4.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-benzothiophen-7-yl)-1H-pyrimidine-4-thione
CID 106519844
2-cyclopropyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106518933
2-(4-methylcyclohexyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474873
2-cyclopropyl-6-(3-ethoxyphenyl)-1H-pyrimidine-4-thione
CID 106519885
2-cyclopropyl-6-(2,4,6-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106520335
2-cyclopropyl-6-(3-fluoro-5-methylphenyl)-1H-pyrimidine-4-thione
CID 106519261
2-cyclopropyl-6-(5-fluoro-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106515800
2-cyclopropyl-6-(5-methoxy-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520603
4-(1-benzothiophen-7-yl)-2-methyl-1H-pyrimidin-6-one
CID 136769657
6-(1-benzothiophen-7-yl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106519841
2-cyclopropyl-6-(pyridin-2-ylmethylamino)-1H-pyrimidine-4-thione
CID 82457492
2-cyclobutyl-6-methyl-1H-pyrimidine-4-thione
CID 106475707

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione (CID 106519826) is 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione is S=c1cc(-c2cccc3ccsc23)[nH]c(C2CC2)n1.
What is the InChIKey of 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is PBWBWVAEAYPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S2/c18-13-8-12(16-15(17-13)10-4-5-10)11-3-1-2-9-6-7-19-14(9)11/h1-3,6-8,10H,4-5H2,(H,16,17,18).
What are the key properties of 6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione?
6-(1-benzothiophen-7-yl)-2-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 284.41 g/mol, XLogP of 4.90, 2 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)-2-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).