2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

C15H16N2OS2 — CID 106482616

IUPAC2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1ccc(SCc2nc(=S)c3c([nH]2)CCOC3)cc1
InChIInChI=1S/C15H16N2OS2/c1-10-2-4-11(5-3-10)20-9-14-16-13-6-7-18-8-12(13)15(19)17-14/h2-5H,6-9H2,1H3,(H,16,17,19)
InChIKeyVYAUIFNDAOARTE-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.81
Rot. Bonds3

About 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione

2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (PubChem CID 106482616) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
PubChem CID106482616
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC Name2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
SMILESCc1ccc(SCc2nc(=S)c3c([nH]2)CCOC3)cc1
InChIInChI=1S/C15H16N2OS2/c1-10-2-4-11(5-3-10)20-9-14-16-13-6-7-18-8-12(13)15(19)17-14/h2-5H,6-9H2,1H3,(H,16,17,19)
InChIKeyVYAUIFNDAOARTE-UHFFFAOYSA-N
XLogP3.81
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.81
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

2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482412
2-(2,2-dimethylpropyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482574
2-[2-(dimethylamino)ethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482498
2-(4-propan-2-ylphenyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482517
2-[(4-chlorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478713
5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106479217
2-(2-methylpyrimidin-4-yl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482470
2-(4-methylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482378
2-(4,4-dimethylcyclohexyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482383
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477277
2-[(4-methylphenyl)sulfanylmethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941290
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106850647

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione (CID 106482616) is 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is Cc1ccc(SCc2nc(=S)c3c([nH]2)CCOC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
The InChIKey is VYAUIFNDAOARTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS2/c1-10-2-4-11(5-3-10)20-9-14-16-13-6-7-18-8-12(13)15(19)17-14/h2-5H,6-9H2,1H3,(H,16,17,19).
What are the key properties of 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione?
2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione has a molecular weight of 304.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfanylmethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).