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

C21H21BrClN5O2S — CID 11027750

IUPACN-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4ccc(Br)c(Cl)c4)CC3)c2cc1OC
InChIInChI=1S/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31)
InChIKeySEEORMPQTKDNNU-UHFFFAOYSA-N
MW522.86 g/mol
LogP4.58
Rot. Bonds4

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

N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide (PubChem CID 11027750) has the molecular formula C21H21BrClN5O2S and a molecular weight of 522.86 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
PubChem CID11027750
Molecular FormulaC21H21BrClN5O2S
Molecular Weight522.86 g/mol
Exact Mass521.03
IUPAC NameN-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4ccc(Br)c(Cl)c4)CC3)c2cc1OC
InChIInChI=1S/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31)
InChIKeySEEORMPQTKDNNU-UHFFFAOYSA-N
XLogP4.58
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.86
LogP ≤ 54.58
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-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707651
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-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 22707478
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
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide
CID 87455701
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
4-(6,7-dimethoxyquinazolin-4-yl)-N-(3-propan-2-ylphenyl)piperazine-1-carboxamide
CID 22707451
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10304142
4-(7-bromo-6-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 155267479

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide (CID 11027750) is N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide is COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(Br)c(Cl)c4)CC3)c2cc1OC.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The InChIKey is SEEORMPQTKDNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN5O2S/c1-29-18-10-14-17(11-19(18)30-2)24-12-25-20(14)27-5-7-28(8-6-27)21(31)26-13-3-4-15(22)16(23)9-13/h3-4,9-12H,5-8H2,1-2H3,(H,26,31).
What are the key properties of N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide has a molecular weight of 522.86 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 11027750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).