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

C13H15N3S2 — CID 24930917

IUPAC7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESCc1csc(CN2CCc3cnc(=S)[nH]c3C2)c1
InChIInChI=1S/C13H15N3S2/c1-9-4-11(18-8-9)6-16-3-2-10-5-14-13(17)15-12(10)7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,17)
InChIKeyFPVOBXPMEVHVSM-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.07
Rot. Bonds2

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

7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (PubChem CID 24930917) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
PubChem CID24930917
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
SMILESCc1csc(CN2CCc3cnc(=S)[nH]c3C2)c1
InChIInChI=1S/C13H15N3S2/c1-9-4-11(18-8-9)6-16-3-2-10-5-14-13(17)15-12(10)7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,17)
InChIKeyFPVOBXPMEVHVSM-UHFFFAOYSA-N
XLogP3.07
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.07
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

7-(1H-imidazol-2-ylmethyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
CID 24931337
2-(4-chlorophenyl)-7-[(4-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930926
6-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917484
6-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913621
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929941
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909547
6-[(2-aminopyrimidin-5-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913516
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912802
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24915742

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The IUPAC name of 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione (CID 24930917) is 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is Cc1csc(CN2CCc3cnc(=S)[nH]c3C2)c1.
What is the InChIKey of 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
The InChIKey is FPVOBXPMEVHVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-9-4-11(18-8-9)6-16-3-2-10-5-14-13(17)15-12(10)7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,17).
What are the key properties of 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione?
7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione has a molecular weight of 277.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylthiophen-2-yl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 24930917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).