[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C17H24N4O2S2 — CID 4005131

IUPAC[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O
InChIInChI=1S/C17H24N4O2S2/c1-5-21(6-2)16(24)25-10-14(23)20-15-18-9-11-12(19-15)7-17(3,4)8-13(11)22/h9H,5-8,10H2,1-4H3,(H,18,19,20,23)
InChIKeyDXJUFYQMJSBUDO-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.93
Rot. Bonds5

About [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 4005131) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID4005131
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O
InChIInChI=1S/C17H24N4O2S2/c1-5-21(6-2)16(24)25-10-14(23)20-15-18-9-11-12(19-15)7-17(3,4)8-13(11)22/h9H,5-8,10H2,1-4H3,(H,18,19,20,23)
InChIKeyDXJUFYQMJSBUDO-UHFFFAOYSA-N
XLogP2.93
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.93
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] N,N-diethylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 4005131) is [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O.
What is the InChIKey of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is DXJUFYQMJSBUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-5-21(6-2)16(24)25-10-14(23)20-15-18-9-11-12(19-15)7-17(3,4)8-13(11)22/h9H,5-8,10H2,1-4H3,(H,18,19,20,23).
What are the key properties of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 380.54 g/mol, XLogP of 2.93, 5 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] N,N-diethylcarbamodithioate is sourced from PubChem (CID 4005131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).