N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide

C21H22BrN5O2S — CID 22707651

IUPACN-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4cccc(Br)c4)CC3)c2cc1OC
InChIInChI=1S/C21H22BrN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-6-8-27(9-7-26)21(30)25-15-5-3-4-14(22)10-15/h3-5,10-13H,6-9H2,1-2H3,(H,25,30)
InChIKeyGUMWHKSSCIHREU-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.93
Rot. Bonds4

About N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide

N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide (PubChem CID 22707651) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
PubChem CID22707651
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC NameN-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4cccc(Br)c4)CC3)c2cc1OC
InChIInChI=1S/C21H22BrN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-6-8-27(9-7-26)21(30)25-15-5-3-4-14(22)10-15/h3-5,10-13H,6-9H2,1-2H3,(H,25,30)
InChIKeyGUMWHKSSCIHREU-UHFFFAOYSA-N
XLogP3.93
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 11027750
N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 10917610
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
CID 22707580
4-(6,7-dimethoxyquinazolin-4-yl)-N-(3-propan-2-ylphenyl)piperazine-1-carboxamide
CID 22707451
4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 22707478
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10304142
4-(6,7-dimethoxyquinazolin-4-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11112014
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide
CID 87455701
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide (CID 22707651) is N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide is COc1cc2ncnc(N3CCN(C(=S)Nc4cccc(Br)c4)CC3)c2cc1OC.
What is the InChIKey of N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The InChIKey is GUMWHKSSCIHREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-28-18-11-16-17(12-19(18)29-2)23-13-24-20(16)26-6-8-27(9-7-26)21(30)25-15-5-3-4-14(22)10-15/h3-5,10-13H,6-9H2,1-2H3,(H,25,30).
What are the key properties of N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide has a molecular weight of 488.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 22707651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).