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

C25H31N5O2S — CID 10917610

IUPACN-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIInChI=1S/C25H31N5O2S/c1-4-5-6-18-7-9-19(10-8-18)28-25(33)30-13-11-29(12-14-30)24-20-15-22(31-2)23(32-3)16-21(20)26-17-27-24/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,28,33)
InChIKeyFBBYERPDTXXBTR-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.51
Rot. Bonds7

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

N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide (PubChem CID 10917610) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
PubChem CID10917610
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIInChI=1S/C25H31N5O2S/c1-4-5-6-18-7-9-19(10-8-18)28-25(33)30-13-11-29(12-14-30)24-20-15-22(31-2)23(32-3)16-21(20)26-17-27-24/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,28,33)
InChIKeyFBBYERPDTXXBTR-UHFFFAOYSA-N
XLogP4.51
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.51
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

Erlotinib
CID 176870
Vandetanib
CID 3081361
Gefitinib
CID 123631
Erlotinib Hydrochloride
CID 176871
N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
Sapitinib
CID 11488320
Tandutinib
CID 3038522
Bunazosin
CID 2472
Icotinib
CID 22024915
PD-153035
CID 4705
Taprizosin
CID 6433102
2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline
CID 616267

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide (CID 10917610) is N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
The InChIKey is FBBYERPDTXXBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-4-5-6-18-7-9-19(10-8-18)28-25(33)30-13-11-29(12-14-30)24-20-15-22(31-2)23(32-3)16-21(20)26-17-27-24/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,28,33).
What are the key properties of N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide?
N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide has a molecular weight of 465.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 10917610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).