6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione

C9H7ClN2OS2 — CID 106519928

IUPAC6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccc(Cl)s2)[nH]cnc1=S
InChIInChI=1S/C9H7ClN2OS2/c1-13-8-7(11-4-12-9(8)14)5-2-3-6(10)15-5/h2-4H,1H3,(H,11,12,14)
InChIKeyYQXUQHKHQGIJPN-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.53
Rot. Bonds2

About 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione

6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione (PubChem CID 106519928) has the molecular formula C9H7ClN2OS2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
PubChem CID106519928
Molecular FormulaC9H7ClN2OS2
Molecular Weight258.75 g/mol
Exact Mass257.97
IUPAC Name6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2ccc(Cl)s2)[nH]cnc1=S
InChIInChI=1S/C9H7ClN2OS2/c1-13-8-7(11-4-12-9(8)14)5-2-3-6(10)15-5/h2-4H,1H3,(H,11,12,14)
InChIKeyYQXUQHKHQGIJPN-UHFFFAOYSA-N
XLogP3.53
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
The IUPAC name of 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione (CID 106519928) is 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione is COc1c(-c2ccc(Cl)s2)[nH]cnc1=S.
What is the InChIKey of 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
The InChIKey is YQXUQHKHQGIJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS2/c1-13-8-7(11-4-12-9(8)14)5-2-3-6(10)15-5/h2-4H,1H3,(H,11,12,14).
What are the key properties of 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione has a molecular weight of 258.75 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).