[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate

C20H28N4O2S2 — CID 3547055

IUPAC[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate
SMILESCC1CC(C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)C1
InChIInChI=1S/C20H28N4O2S2/c1-12-5-13(2)10-24(9-12)19(27)28-11-17(26)23-18-21-8-14-15(22-18)6-20(3,4)7-16(14)25/h8,12-13H,5-7,9-11H2,1-4H3,(H,21,22,23,26)
InChIKeyLIANIGSWZYYABT-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.57
Rot. Bonds3

About [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate

[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate (PubChem CID 3547055) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate
PubChem CID3547055
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC Name[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate
SMILESCC1CC(C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)C1
InChIInChI=1S/C20H28N4O2S2/c1-12-5-13(2)10-24(9-12)19(27)28-11-17(26)23-18-21-8-14-15(22-18)6-20(3,4)7-16(14)25/h8,12-13H,5-7,9-11H2,1-4H3,(H,21,22,23,26)
InChIKeyLIANIGSWZYYABT-UHFFFAOYSA-N
XLogP3.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate with MolForge

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Launch Full Analysis

Related Compounds

2-Oxo-2-[(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)amino]ethyl piperidine-1-carbodithioate
CID 1996421
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
CID 666596
N-[(2Z)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2(1H)-ylidene]pentanamide
CID 1594930
2-Oxo-2-[(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)amino]ethyl morpholine-4-carbodithioate
CID 2015259
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 1844484
2-Oxo-2-[(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)amino]ethyl diethylcarbamodithioate
CID 3896874
2-Butyl-N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)cyclopropanecarboxamide
CID 615629
2-[(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)amino]-2-oxoethyl piperidine-1-carbodithioate
CID 2013996
2-[(7,7-Dimethyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)amino]-2-oxoethyl diethylcarbamodithioate
CID 4005131
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 665464
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl)acetamide
CID 666505
N-(7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl)cyclopentanecarboxamide
CID 743130

Frequently Asked Questions

What is the IUPAC name of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate?
The IUPAC name of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate (CID 3547055) is [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate?
The canonical SMILES for [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate is CC1CC(C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)C1.
What is the InChIKey of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate?
The InChIKey is LIANIGSWZYYABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-12-5-13(2)10-24(9-12)19(27)28-11-17(26)23-18-21-8-14-15(22-18)6-20(3,4)7-16(14)25/h8,12-13H,5-7,9-11H2,1-4H3,(H,21,22,23,26).
What are the key properties of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate?
[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate has a molecular weight of 420.60 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] 3,5-dimethylpiperidine-1-carbodithioate is sourced from PubChem (CID 3547055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).