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

C16H19N3O2S — CID 24930088

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)cc1OC
InChIInChI=1S/C16H19N3O2S/c1-20-14-4-3-11(7-15(14)21-2)9-19-6-5-13-12(10-19)8-17-16(22)18-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,18,22)
InChIKeyGBHWHESURXRQKX-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.71
Rot. Bonds4

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

6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24930088) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24930088
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)cc1OC
InChIInChI=1S/C16H19N3O2S/c1-20-14-4-3-11(7-15(14)21-2)9-19-6-5-13-12(10-19)8-17-16(22)18-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,18,22)
InChIKeyGBHWHESURXRQKX-UHFFFAOYSA-N
XLogP2.71
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
N,N-diallyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2210741
N-(1-benzyl-4-piperidinyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2954563
4-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-3,4-dihydropyrimidine-2(1H)-thione
CID 3676411
4-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-3,4-dihydropyrimidine-2(1H)-thione
CID 5146945
N-(3,4-dimethoxybenzyl)-N'-ethylthiourea
CID 974786
10-[(3,4-Dimethoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
CID 135955797
4-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydropyrimidine-2(1H)-thione
CID 2938930
1-Cyclohexyl-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 17374640
Benzamide, N-(3-diethylaminopropyl)-3,4-dimethoxythio-
CID 3033004
Benzamide, 3,4-dimethoxy-N-(3-dimethylaminopropyl)thio-
CID 3033457
Benzamide, 3,4-dimethoxy-N-(2-diethylaminoethyl)thio-
CID 3033471

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24930088) is 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc(CN2CCc3[nH]c(=S)ncc3C2)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is GBHWHESURXRQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-20-14-4-3-11(7-15(14)21-2)9-19-6-5-13-12(10-19)8-17-16(22)18-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,18,22).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 317.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24930088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).