6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione

C15H21N3O2S — CID 4204374

IUPAC6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCCC(C)C)c2cc1OC
InChIInChI=1S/C15H21N3O2S/c1-9(2)5-6-16-14-10-7-12(19-3)13(20-4)8-11(10)17-15(21)18-14/h7-9H,5-6H2,1-4H3,(H2,16,17,18,21)
InChIKeyYALOTVIHYAFCNM-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.77
Rot. Bonds6

About 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione

6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione (PubChem CID 4204374) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione
PubChem CID4204374
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCCC(C)C)c2cc1OC
InChIInChI=1S/C15H21N3O2S/c1-9(2)5-6-16-14-10-7-12(19-3)13(20-4)8-11(10)17-15(21)18-14/h7-9H,5-6H2,1-4H3,(H2,16,17,18,21)
InChIKeyYALOTVIHYAFCNM-UHFFFAOYSA-N
XLogP3.77
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione
CID 3677186
6,7-dimethoxy-4-(2-methoxyethylamino)-1H-quinazoline-2-thione
CID 3239316
6,7-dimethoxy-4-(2-oxolanylmethylamino)-1H-quinazoline-2-thione
CID 3243470
4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6,7-dimethoxyquinazoline-2(1H)-thione
CID 16001900
1H-Quinazoline-2-thione, 6,7-dimethoxy-4-(4-methylbenzylamino)-
CID 6426428
1-(2-Cyano-4,5-dimethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 3816273
4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
CID 4204373
6,7-dimethoxy-4-{[2-(4-methylphenyl)ethyl]amino}quinazoline-2(1H)-thione
CID 15996835
6,7-Dimethoxy-4-{[(4-methoxyphenyl)methyl]amino}-1,2-dihydroquinazoline-2-thione
CID 15997297
4-{2-[(6,7-Dimethoxy-2-thioxo-1,2-dihydroquinazolin-4-yl)amino]ethyl}benzenesulfonamide
CID 16195481
4-({3-[ethyl(phenyl)amino]propyl}amino)-6,7-dimethoxyquinazoline-2(1H)-thione
CID 44522095
1-(4,5-Dimethoxy-2-methylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2406329

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione?
The IUPAC name of 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione (CID 4204374) is 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione is COc1cc2[nH]c(=S)nc(NCCC(C)C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione?
The InChIKey is YALOTVIHYAFCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(2)5-6-16-14-10-7-12(19-3)13(20-4)8-11(10)17-15(21)18-14/h7-9H,5-6H2,1-4H3,(H2,16,17,18,21).
What are the key properties of 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione?
6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione has a molecular weight of 307.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 4204374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).