[amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium

C20H23N6O2S+ — CID 2012445

IUPAC[amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium
SMILESCCOc1ccc2nc(NC(N)=[NH+]C(=S)Nc3cccc(OC)c3)nc(C)c2c1
InChIInChI=1S/C20H22N6O2S/c1-4-28-15-8-9-17-16(11-15)12(2)22-19(24-17)25-18(21)26-20(29)23-13-6-5-7-14(10-13)27-3/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25,26,29)/p+1
InChIKeyZVQFHESFSLLHPK-UHFFFAOYSA-O
MW411.51 g/mol
LogP1.55
Rot. Bonds5

About [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium

[amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium (PubChem CID 2012445) has the molecular formula C20H23N6O2S+ and a molecular weight of 411.51 g/mol. Its IUPAC name is [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium.

Molecular Properties

Compound Name[amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium
PubChem CID2012445
Molecular FormulaC20H23N6O2S+
Molecular Weight411.51 g/mol
Exact Mass411.16
IUPAC Name[amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium
SMILESCCOc1ccc2nc(NC(N)=[NH+]C(=S)Nc3cccc(OC)c3)nc(C)c2c1
InChIInChI=1S/C20H22N6O2S/c1-4-28-15-8-9-17-16(11-15)12(2)22-19(24-17)25-18(21)26-20(29)23-13-6-5-7-14(10-13)27-3/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25,26,29)/p+1
InChIKeyZVQFHESFSLLHPK-UHFFFAOYSA-O
XLogP1.55
TPSA108.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium?
The IUPAC name of [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium (CID 2012445) is [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium.
What is the SMILES notation for [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium?
The canonical SMILES for [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium is CCOc1ccc2nc(NC(N)=[NH+]C(=S)Nc3cccc(OC)c3)nc(C)c2c1.
What is the InChIKey of [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium?
The InChIKey is ZVQFHESFSLLHPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N6O2S/c1-4-28-15-8-9-17-16(11-15)12(2)22-19(24-17)25-18(21)26-20(29)23-13-6-5-7-14(10-13)27-3/h5-11H,4H2,1-3H3,(H4,21,22,23,24,25,26,29)/p+1.
What are the key properties of [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium?
[amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium has a molecular weight of 411.51 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(6-ethoxy-4-methylquinazolin-2-yl)amino]methylidene]-[(3-methoxyphenyl)carbamothioyl]azanium is sourced from PubChem (CID 2012445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).