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

C14H14ClN3OS — CID 24929122

IUPAC6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1Cl
InChIInChI=1S/C14H14ClN3OS/c15-13-9(2-1-3-12(13)19)7-18-5-4-11-10(8-18)6-16-14(20)17-11/h1-3,6,19H,4-5,7-8H2,(H,16,17,20)
InChIKeyGVAJJYFUFZPMHW-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.06
Rot. Bonds2

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

6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929122) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929122
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1Cl
InChIInChI=1S/C14H14ClN3OS/c15-13-9(2-1-3-12(13)19)7-18-5-4-11-10(8-18)6-16-14(20)17-11/h1-3,6,19H,4-5,7-8H2,(H,16,17,20)
InChIKeyGVAJJYFUFZPMHW-UHFFFAOYSA-N
XLogP3.06
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(2-Chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925161
6-[(2,5-Dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928786
6-[(2-Chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929143
6-[(2-Chloro-4-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929185

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929122) is 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Oc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1Cl.
What is the InChIKey of 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is GVAJJYFUFZPMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c15-13-9(2-1-3-12(13)19)7-18-5-4-11-10(8-18)6-16-14(20)17-11/h1-3,6,19H,4-5,7-8H2,(H,16,17,20).
What are the key properties of 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 307.81 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).