4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide

C20H20F3N5O2S2 — CID 87455701

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cs4)CC3)c2cc1OC
InChIInChI=1S/C20H20F3N5O2S2/c1-29-15-8-13-14(9-16(15)30-2)24-11-25-18(13)27-3-5-28(6-4-27)19(31)26-17-7-12(10-32-17)20(21,22)23/h7-11H,3-6H2,1-2H3,(H,26,31)
InChIKeyVYLMLENTSXJRCN-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.25
Rot. Bonds4

About 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide

4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide (PubChem CID 87455701) has the molecular formula C20H20F3N5O2S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide
PubChem CID87455701
Molecular FormulaC20H20F3N5O2S2
Molecular Weight483.54 g/mol
Exact Mass483.10
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide
SMILESCOc1cc2ncnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cs4)CC3)c2cc1OC
InChIInChI=1S/C20H20F3N5O2S2/c1-29-15-8-13-14(9-16(15)30-2)24-11-25-18(13)27-3-5-28(6-4-27)19(31)26-17-7-12(10-32-17)20(21,22)23/h7-11H,3-6H2,1-2H3,(H,26,31)
InChIKeyVYLMLENTSXJRCN-UHFFFAOYSA-N
XLogP4.25
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.25
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

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-(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
N-(4-bromo-3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 11027750
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
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
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide (CID 87455701) is 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide is COc1cc2ncnc(N3CCN(C(=S)Nc4cc(C(F)(F)F)cs4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide?
The InChIKey is VYLMLENTSXJRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S2/c1-29-15-8-13-14(9-16(15)30-2)24-11-25-18(13)27-3-5-28(6-4-27)19(31)26-17-7-12(10-32-17)20(21,22)23/h7-11H,3-6H2,1-2H3,(H,26,31).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide?
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide has a molecular weight of 483.54 g/mol, XLogP of 4.25, 4 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-(trifluoromethyl)thiophen-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 87455701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).