6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C16H19N3OS — CID 24928345

IUPAC6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1cccc(OCN2CCc3[nH]c(=S)ncc3C2)c1C
InChIInChI=1S/C16H19N3OS/c1-11-4-3-5-15(12(11)2)20-10-19-7-6-14-13(9-19)8-17-16(21)18-14/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18,21)
InChIKeyHECBXGNSDJLNPK-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.15
Rot. Bonds3

About 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24928345) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24928345
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1cccc(OCN2CCc3[nH]c(=S)ncc3C2)c1C
InChIInChI=1S/C16H19N3OS/c1-11-4-3-5-15(12(11)2)20-10-19-7-6-14-13(9-19)8-17-16(21)18-14/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18,21)
InChIKeyHECBXGNSDJLNPK-UHFFFAOYSA-N
XLogP3.15
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.15
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-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24928345) is 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Cc1cccc(OCN2CCc3[nH]c(=S)ncc3C2)c1C.
What is the InChIKey of 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is HECBXGNSDJLNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-4-3-5-15(12(11)2)20-10-19-7-6-14-13(9-19)8-17-16(21)18-14/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18,21).
What are the key properties of 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 301.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dimethylphenoxy)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24928345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).