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

C15H15F2N3OS — CID 24929332

IUPAC6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESFC(F)Oc1ccccc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H15F2N3OS/c16-14(17)21-13-4-2-1-3-10(13)8-20-6-5-12-11(9-20)7-18-15(22)19-12/h1-4,7,14H,5-6,8-9H2,(H,18,19,22)
InChIKeyHXCKNQOPQNXCSF-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.30
Rot. Bonds4

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

6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929332) has the molecular formula C15H15F2N3OS and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929332
Molecular FormulaC15H15F2N3OS
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESFC(F)Oc1ccccc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H15F2N3OS/c16-14(17)21-13-4-2-1-3-10(13)8-20-6-5-12-11(9-20)7-18-15(22)19-12/h1-4,7,14H,5-6,8-9H2,(H,18,19,22)
InChIKeyHXCKNQOPQNXCSF-UHFFFAOYSA-N
XLogP3.30
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.30
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

4-[4-(Difluoromethoxy)phenyl]pyrimidine-2-thiol
CID 4773609
4-(3-(Difluoromethoxy)phenyl)pyrimidine-2-thiol
CID 4773801
4-[2-(Difluoromethoxy)phenyl]-1,3-dihydroimidazole-2-thione
CID 80121650
[2-(Trifluoromethoxy)phenyl]methylthiourea
CID 87701994
2-[2-(difluoromethoxy)phenyl]-2,5-dihydro-1H-imidazole
CID 91005307
1-(2-Aminoethyl)-6-(5-fluoro-2-methoxyphenyl)pyrimidine-2,4-dithione
CID 117607279
4-[3-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-6-methyl-1H-pyrimidine-2-thione
CID 134202098
[2-(Trifluoromethoxy)phenyl]methylcarbamothioylazanium;bromide
CID 136345216
[2-(Trifluoromethoxy)phenyl]methylthiourea;hydrobromide
CID 171929960
1-[[2-(Difluoromethoxy)phenyl]methyl]-3-prop-2-enylthiourea
CID 3408364
3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-5-phenyl-1H-imidazole-2-thione
CID 18278648
6-[(4-chloro-6-fluoro-2H-chromen-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909652

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929332) is 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is FC(F)Oc1ccccc1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is HXCKNQOPQNXCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3OS/c16-14(17)21-13-4-2-1-3-10(13)8-20-6-5-12-11(9-20)7-18-15(22)19-12/h1-4,7,14H,5-6,8-9H2,(H,18,19,22).
What are the key properties of 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 323.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).