6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione

C9H7ClN2OS2 — CID 107362481

IUPAC6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2sccc2Cl)[nH]cnc1=S
InChIInChI=1S/C9H7ClN2OS2/c1-13-7-6(11-4-12-9(7)14)8-5(10)2-3-15-8/h2-4H,1H3,(H,11,12,14)
InChIKeyWXDMTMBTMZJNIZ-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.53
Rot. Bonds2

About 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione

6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione (PubChem CID 107362481) has the molecular formula C9H7ClN2OS2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
PubChem CID107362481
Molecular FormulaC9H7ClN2OS2
Molecular Weight258.75 g/mol
Exact Mass257.97
IUPAC Name6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
SMILESCOc1c(-c2sccc2Cl)[nH]cnc1=S
InChIInChI=1S/C9H7ClN2OS2/c1-13-7-6(11-4-12-9(7)14)8-5(10)2-3-15-8/h2-4H,1H3,(H,11,12,14)
InChIKeyWXDMTMBTMZJNIZ-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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Related Compounds

5-methoxy-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106514628
5-methoxy-6-(3-methoxy-2-pyridinyl)-1H-pyrimidine-4-thione
CID 114055039
5-methoxy-6-(4-methoxy-2-methylphenyl)-1H-pyrimidine-4-thione
CID 106518594
6-[4-(difluoromethylsulfanyl)phenyl]-5-methoxy-1H-pyrimidine-4-thione
CID 106515020
5-methoxy-6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521547
5-(3-chlorothiophen-2-yl)-1H-pyrazine-2-thione
CID 130678909
6-(2-cyclobutylphenyl)-5-methoxy-1H-pyrimidine-4-thione
CID 106522327
5-methyl-6-(1,2-thiazol-3-yl)-1H-pyrimidine-4-thione
CID 130840982
5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione
CID 107362504
6-(3-chlorothiophen-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one
CID 107362492
5-methoxy-6-(5-propoxy-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520720
5-chloro-4-methoxy-1H-benzimidazole
CID 130049294

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
The IUPAC name of 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione (CID 107362481) is 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione is COc1c(-c2sccc2Cl)[nH]cnc1=S.
What is the InChIKey of 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
The InChIKey is WXDMTMBTMZJNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS2/c1-13-7-6(11-4-12-9(7)14)8-5(10)2-3-15-8/h2-4H,1H3,(H,11,12,14).
What are the key properties of 6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione?
6-(3-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-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione is sourced from PubChem (CID 107362481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).