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

C15H14F3N3OS — CID 24929878

IUPAC6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESFC(F)(F)Oc1ccccc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)22-13-4-2-1-3-10(13)8-21-6-5-12-11(9-21)7-19-14(23)20-12/h1-4,7H,5-6,8-9H2,(H,19,20,23)
InChIKeyBRLOGGKQTMOALO-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.60
Rot. Bonds3

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

6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929878) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929878
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESFC(F)(F)Oc1ccccc1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)22-13-4-2-1-3-10(13)8-21-6-5-12-11(9-21)7-19-14(23)20-12/h1-4,7H,5-6,8-9H2,(H,19,20,23)
InChIKeyBRLOGGKQTMOALO-UHFFFAOYSA-N
XLogP3.60
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.60
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
[2-(Trifluoromethoxy)phenyl]methylcarbamothioylazanium;bromide
CID 136345216
4-[2-(Trifluoromethoxy)phenyl]-1,3-dihydroimidazole-2-thione
CID 141221518
2-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-diamine
CID 154455411
[2-(Trifluoromethoxy)phenyl]methylthiourea;hydrobromide
CID 171929960
1-[[2-(Difluoromethoxy)phenyl]methyl]-3-prop-2-enylthiourea
CID 3408364
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-(Difluoromethoxy)phenyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925371

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929878) is 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is FC(F)(F)Oc1ccccc1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is BRLOGGKQTMOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c16-15(17,18)22-13-4-2-1-3-10(13)8-21-6-5-12-11(9-21)7-19-14(23)20-12/h1-4,7H,5-6,8-9H2,(H,19,20,23).
What are the key properties of 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 341.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethoxy)phenyl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).