2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C16H18N2O2S — CID 106477149

IUPAC2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1OC
InChIInChI=1S/C16H18N2O2S/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(21)18-15/h7-9H,3-6H2,1-2H3,(H,17,18,21)
InChIKeyVSBMGNVCOAZDMT-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.70
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477149) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477149
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1OC
InChIInChI=1S/C16H18N2O2S/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(21)18-15/h7-9H,3-6H2,1-2H3,(H,17,18,21)
InChIKeyVSBMGNVCOAZDMT-UHFFFAOYSA-N
XLogP3.70
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.70
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

2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477397
2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477135
2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478763
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
2-(2,6-dimethyl-4-pyridinyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 107505164
2-(4-chlorophenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477436
2-(6-methoxypyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477289
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106850647
2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478738
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
5-(3,4-dimethoxyphenyl)-6,7,8,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4-dithione
CID 5465895
2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477114

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477149) is 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is COc1ccc(-c2nc(=S)c3c([nH]2)CCCC3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is VSBMGNVCOAZDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-19-13-8-7-10(9-14(13)20-2)15-17-12-6-4-3-5-11(12)16(21)18-15/h7-9H,3-6H2,1-2H3,(H,17,18,21).
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 302.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).