4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide

C22H22F3N5O2S2 — CID 22707580

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4ccc(SC(F)(F)F)cc4)CC3)c2cc1OC
InChIInChI=1S/C22H22F3N5O2S2/c1-31-18-11-16-17(12-19(18)32-2)26-13-27-20(16)29-7-9-30(10-8-29)21(33)28-14-3-5-15(6-4-14)34-22(23,24)25/h3-6,11-13H,7-10H2,1-2H3,(H,28,33)
InChIKeyICHWMYFROBWTRI-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.78
Rot. Bonds5

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

4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide (PubChem CID 22707580) has the molecular formula C22H22F3N5O2S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
PubChem CID22707580
Molecular FormulaC22H22F3N5O2S2
Molecular Weight509.58 g/mol
Exact Mass509.12
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4ccc(SC(F)(F)F)cc4)CC3)c2cc1OC
InChIInChI=1S/C22H22F3N5O2S2/c1-31-18-11-16-17(12-19(18)32-2)26-13-27-20(16)29-7-9-30(10-8-29)21(33)28-14-3-5-15(6-4-14)34-22(23,24)25/h3-6,11-13H,7-10H2,1-2H3,(H,28,33)
InChIKeyICHWMYFROBWTRI-UHFFFAOYSA-N
XLogP4.78
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 10917610
N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 11027750
N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707651
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-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-phenacylpiperazine-1-carbothioamide
CID 22707566
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide (CID 22707580) is 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide is COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(SC(F)(F)F)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is ICHWMYFROBWTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2S2/c1-31-18-11-16-17(12-19(18)32-2)26-13-27-20(16)29-7-9-30(10-8-29)21(33)28-14-3-5-15(6-4-14)34-22(23,24)25/h3-6,11-13H,7-10H2,1-2H3,(H,28,33).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide?
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 509.58 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 22707580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).