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

C16H19N3OS — CID 24929374

IUPAC6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCCOc1ccccc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C16H19N3OS/c1-2-20-15-6-4-3-5-12(15)10-19-8-7-14-13(11-19)9-17-16(21)18-14/h3-6,9H,2,7-8,10-11H2,1H3,(H,17,18,21)
InChIKeyBABRNIXJXLNFTQ-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.10
Rot. Bonds4

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

6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929374) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929374
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCCOc1ccccc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C16H19N3OS/c1-2-20-15-6-4-3-5-12(15)10-19-8-7-14-13(11-19)9-17-16(21)18-14/h3-6,9H,2,7-8,10-11H2,1H3,(H,17,18,21)
InChIKeyBABRNIXJXLNFTQ-UHFFFAOYSA-N
XLogP3.10
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.10
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

(3,4-dihydro-2H-1-benzopyran-4-yl)thiourea
CID 54595318
2-(2-ethoxyphenyl)-8-(4-fluorophenyl)-1H-imidazo[1,2-c]pyrimidine-5-thione
CID 23827033
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909652
6-[(2,6-Difluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928912
6-[[2-(Difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929332
6-[(2-Fluoro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929437
6-[(2-Fluoro-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929479
6-[(2-Fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
6-[(2-Fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[[2-(Trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929878
6-(5-fluoro-2-methoxyphenyl)-1H-pyrimidine-2-thione
CID 82083567
5-fluoro-6-(2-methoxyphenyl)-1H-pyrimidine-2-thione
CID 106514298

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929374) is 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is CCOc1ccccc1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is BABRNIXJXLNFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-20-15-6-4-3-5-12(15)10-19-8-7-14-13(11-19)9-17-16(21)18-14/h3-6,9H,2,7-8,10-11H2,1H3,(H,17,18,21).
What are the key properties of 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 301.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).