4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide

C21H24N6O2S — CID 3061449

IUPAC4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide
SMILESCOc1cc2nc(N3CCN(C(=S)Nc4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H24N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,30)(H2,22,24,25)
InChIKeyGMHALCSWFDUNRX-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.75
Rot. Bonds4

About 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide

4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 3061449) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide
PubChem CID3061449
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide
SMILESCOc1cc2nc(N3CCN(C(=S)Nc4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H24N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,30)(H2,22,24,25)
InChIKeyGMHALCSWFDUNRX-UHFFFAOYSA-N
XLogP2.75
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide (CID 3061449) is 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide is COc1cc2nc(N3CCN(C(=S)Nc4ccccc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is GMHALCSWFDUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-28-17-12-15-16(13-18(17)29-2)24-20(25-19(15)22)26-8-10-27(11-9-26)21(30)23-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,23,30)(H2,22,24,25).
What are the key properties of 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide?
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 424.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 3061449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).