4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

C22H24FN5O2S — CID 22707478

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)NCc4ccc(F)cc4)CC3)c2cc1OC
InChIInChI=1S/C22H24FN5O2S/c1-29-19-11-17-18(12-20(19)30-2)25-14-26-21(17)27-7-9-28(10-8-27)22(31)24-13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,24,31)
InChIKeyKYCHBBWQSZLCMR-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.98
Rot. Bonds5

About 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 22707478) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID22707478
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)NCc4ccc(F)cc4)CC3)c2cc1OC
InChIInChI=1S/C22H24FN5O2S/c1-29-19-11-17-18(12-20(19)30-2)25-14-26-21(17)27-7-9-28(10-8-27)22(31)24-13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,24,31)
InChIKeyKYCHBBWQSZLCMR-UHFFFAOYSA-N
XLogP2.98
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.98
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-benzyl-4-(6-methoxy-7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 11350308
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 10304142
N-[(4-bromophenyl)methyl]-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carbothioamide
CID 87382087
N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 10917610
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
CID 10121530
N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707651
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
CID 22707580
N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 11027750
N-benzyl-4-(7-methylquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707538
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide
CID 87455701
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 22707478) is 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is COc1cc2ncnc(N3CCN(C(=S)NCc4ccc(F)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is KYCHBBWQSZLCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-29-19-11-17-18(12-20(19)30-2)25-14-26-21(17)27-7-9-28(10-8-27)22(31)24-13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,24,31).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 441.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 22707478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).