6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione

C15H19N3O3S — CID 3243470

IUPAC6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCC3CCCO3)c2cc1OC
InChIInChI=1S/C15H19N3O3S/c1-19-12-6-10-11(7-13(12)20-2)17-15(22)18-14(10)16-8-9-4-3-5-21-9/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,18,22)
InChIKeyCTYSCOMGJSFQHS-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.90
Rot. Bonds5

About 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione

6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione (PubChem CID 3243470) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
PubChem CID3243470
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCC3CCCO3)c2cc1OC
InChIInChI=1S/C15H19N3O3S/c1-19-12-6-10-11(7-13(12)20-2)17-15(22)18-14(10)16-8-9-4-3-5-21-9/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,18,22)
InChIKeyCTYSCOMGJSFQHS-UHFFFAOYSA-N
XLogP2.90
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
CID 23827546
6,7-dimethoxy-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 117090820
5-(6,7-dimethoxy-4-methylquinolin-2-yl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 169416582
2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 731357
6-(4-fluorophenyl)-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 155728566
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-N-methyl-1-N-(oxolan-2-ylmethyl)-2,6-naphthyridine-1,7-diamine
CID 139395611
7,8-dimethoxy-3-[[(2S)-oxolan-2-yl]methyl]-5H-pyrimido[5,4-b]indol-4-one
CID 906916
4-[3-(N-ethylanilino)propylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
CID 44522095
2-(3-chlorophenyl)-6-methyl-N-(oxolan-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431147
N-(oxolan-2-ylmethyl)-6-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 44968192
4-bromo-3-methoxy-N-(oxolan-2-ylmethyl)aniline
CID 82858458
4-methoxy-3-(oxolan-2-ylmethylamino)benzoic acid
CID 82836476

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
The IUPAC name of 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione (CID 3243470) is 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione is COc1cc2[nH]c(=S)nc(NCC3CCCO3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
The InChIKey is CTYSCOMGJSFQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-19-12-6-10-11(7-13(12)20-2)17-15(22)18-14(10)16-8-9-4-3-5-21-9/h6-7,9H,3-5,8H2,1-2H3,(H2,16,17,18,22).
What are the key properties of 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione has a molecular weight of 321.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 3243470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).