[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate

C15H17N3OS2 — CID 135803894

IUPAC[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N3OS2/c1-10(21-15(20)18-8-4-5-9-18)13-16-12-7-3-2-6-11(12)14(19)17-13/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17,19)/t10-/m1/s1
InChIKeyAJKHHTFEGVQHEB-SNVBAGLBSA-N
MW319.45 g/mol
LogP3.10
Rot. Bonds2

About [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 135803894) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate
PubChem CID135803894
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H17N3OS2/c1-10(21-15(20)18-8-4-5-9-18)13-16-12-7-3-2-6-11(12)14(19)17-13/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17,19)/t10-/m1/s1
InChIKeyAJKHHTFEGVQHEB-SNVBAGLBSA-N
XLogP3.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] pyrrolidine-1-carbodithioate
CID 30064866
2-[(1R)-1-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135671512
2-(dimethoxymethyl)-3H-quinazolin-4-one
CID 135453675
2-(1-morpholin-4-ylethyl)-3H-quinazolin-4-one
CID 135406762
2-(4-acetylpiperazine-1-carbonyl)-3H-quinazolin-4-one
CID 135966308
N-(2-chlorophenyl)-2-[1-(4-oxo-3H-quinazolin-2-yl)ethylsulfanyl]acetamide
CID 135726372
1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-N-phenylpiperidine-4-carboxamide
CID 135751825
2-[1-(4-phenylpiperazin-1-yl)ethyl]-3H-quinazolin-4-one
CID 135952975
2-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135622917
2-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136912907
2-[(1S)-1-(1-methylimidazol-2-yl)sulfanylethyl]-3H-quinazolin-4-one
CID 136697098
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 135745906

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate (CID 135803894) is [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate is C[C@@H](SC(=S)N1CCCC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is AJKHHTFEGVQHEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-10(21-15(20)18-8-4-5-9-18)13-16-12-7-3-2-6-11(12)14(19)17-13/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,16,17,19)/t10-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate?
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 319.45 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 135803894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).