N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide

C24H27N7OS — CID 11236566

IUPACN-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide
SMILESCCn1c(=O)n(C)c2cc3c(N4CCN(C(=S)NCc5ccccc5)CC4)ncnc3cc21
InChIInChI=1S/C24H27N7OS/c1-3-31-21-14-19-18(13-20(21)28(2)24(31)32)22(27-16-26-19)29-9-11-30(12-10-29)23(33)25-15-17-7-5-4-6-8-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,25,33)
InChIKeyHFCYEHKOQAJLRK-UHFFFAOYSA-N
MW461.60 g/mol
LogP2.50
Rot. Bonds4

About N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide

N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide (PubChem CID 11236566) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide
PubChem CID11236566
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC NameN-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide
SMILESCCn1c(=O)n(C)c2cc3c(N4CCN(C(=S)NCc5ccccc5)CC4)ncnc3cc21
InChIInChI=1S/C24H27N7OS/c1-3-31-21-14-19-18(13-20(21)28(2)24(31)32)22(27-16-26-19)29-9-11-30(12-10-29)23(33)25-15-17-7-5-4-6-8-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,25,33)
InChIKeyHFCYEHKOQAJLRK-UHFFFAOYSA-N
XLogP2.50
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide (CID 11236566) is N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide is CCn1c(=O)n(C)c2cc3c(N4CCN(C(=S)NCc5ccccc5)CC4)ncnc3cc21.
What is the InChIKey of N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide?
The InChIKey is HFCYEHKOQAJLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-3-31-21-14-19-18(13-20(21)28(2)24(31)32)22(27-16-26-19)29-9-11-30(12-10-29)23(33)25-15-17-7-5-4-6-8-17/h4-8,13-14,16H,3,9-12,15H2,1-2H3,(H,25,33).
What are the key properties of N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide?
N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide has a molecular weight of 461.60 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-ethyl-1-methyl-2-oxoimidazo[4,5-g]quinazolin-8-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 11236566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).