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

C18H24N4O2S2 — CID 2013996

IUPAC[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCC1(C)CC(=O)c2cnc(NC(=O)CSC(=S)N3CCCCC3)nc2C1
InChIInChI=1S/C18H24N4O2S2/c1-18(2)8-13-12(14(23)9-18)10-19-16(20-13)21-15(24)11-26-17(25)22-6-4-3-5-7-22/h10H,3-9,11H2,1-2H3,(H,19,20,21,24)
InChIKeyQWUYURCFRZJBLX-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.07
Rot. Bonds3

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

[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 2013996) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID2013996
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Name[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate
SMILESCC1(C)CC(=O)c2cnc(NC(=O)CSC(=S)N3CCCCC3)nc2C1
InChIInChI=1S/C18H24N4O2S2/c1-18(2)8-13-12(14(23)9-18)10-19-16(20-13)21-15(24)11-26-17(25)22-6-4-3-5-7-22/h10H,3-9,11H2,1-2H3,(H,19,20,21,24)
InChIKeyQWUYURCFRZJBLX-UHFFFAOYSA-N
XLogP3.07
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate (CID 2013996) is [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate is CC1(C)CC(=O)c2cnc(NC(=O)CSC(=S)N3CCCCC3)nc2C1.
What is the InChIKey of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is QWUYURCFRZJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-18(2)8-13-12(14(23)9-18)10-19-16(20-13)21-15(24)11-26-17(25)22-6-4-3-5-7-22/h10H,3-9,11H2,1-2H3,(H,19,20,21,24).
What are the key properties of [2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate?
[2-[(7,7-dimethyl-5-oxo-6,8-dihydroquinazolin-2-yl)amino]-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 392.55 g/mol, XLogP of 3.07, 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] piperidine-1-carbodithioate is sourced from PubChem (CID 2013996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).