6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione

C18H19N3O2S — CID 6426428

IUPAC6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C18H19N3O2S/c1-11-4-6-12(7-5-11)10-19-17-13-8-15(22-2)16(23-3)9-14(13)20-18(24)21-17/h4-9H,10H2,1-3H3,(H2,19,20,21,24)
InChIKeyRQFVJOQGGFLVBL-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.23
Rot. Bonds5

About 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione

6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione (PubChem CID 6426428) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione.

Molecular Properties

Compound Name6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione
PubChem CID6426428
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C18H19N3O2S/c1-11-4-6-12(7-5-11)10-19-17-13-8-15(22-2)16(23-3)9-14(13)20-18(24)21-17/h4-9H,10H2,1-3H3,(H2,19,20,21,24)
InChIKeyRQFVJOQGGFLVBL-UHFFFAOYSA-N
XLogP4.23
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.23
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
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-phenethyl-thiourea
CID 1166348
2-(benzylsulfanyl)-6,7-dimethoxy-3-(3-methoxypropyl)-4(3H)-quinazolinimine
CID 2766004
1-[1-(3,4-Dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2955943
4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
CID 4204373
6,7-dimethoxy-4-(3-methylbutylamino)-1H-quinazoline-2-thione
CID 4204374
N-[2-(3,4-Dimethoxyphenyl)ethyl]-6-[(2-sulfanylidene-1,2-dihydroquinazolin-4-YL)amino]hexanamide
CID 12004817
6,7-dimethoxy-4-[(pyridin-2-ylmethyl)amino]quinazoline-2(1H)-thione
CID 15994382
6,7-dimethoxy-4-{[2-(4-methylphenyl)ethyl]amino}quinazoline-2(1H)-thione
CID 15996835

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione?
The IUPAC name of 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione (CID 6426428) is 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione.
What is the SMILES notation for 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione?
The canonical SMILES for 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione is COc1cc2[nH]c(=S)nc(NCc3ccc(C)cc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione?
The InChIKey is RQFVJOQGGFLVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11-4-6-12(7-5-11)10-19-17-13-8-15(22-2)16(23-3)9-14(13)20-18(24)21-17/h4-9H,10H2,1-3H3,(H2,19,20,21,24).
What are the key properties of 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione?
6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione has a molecular weight of 341.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[(4-methylphenyl)methylamino]-1H-quinazoline-2-thione is sourced from PubChem (CID 6426428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).