1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine

C14H17N3O2S2 — CID 62576998

IUPAC1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCCSc2ncnc3ccccc23)C1
InChIInChI=1S/C14H17N3O2S2/c18-21(19)8-5-11(9-21)15-6-7-20-14-12-3-1-2-4-13(12)16-10-17-14/h1-4,10-11,15H,5-9H2
InChIKeyGKSGUIDFGFMBLI-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.50
Rot. Bonds5

About 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine

1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine (PubChem CID 62576998) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine
PubChem CID62576998
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCCSc2ncnc3ccccc23)C1
InChIInChI=1S/C14H17N3O2S2/c18-21(19)8-5-11(9-21)15-6-7-20-14-12-3-1-2-4-13(12)16-10-17-14/h1-4,10-11,15H,5-9H2
InChIKeyGKSGUIDFGFMBLI-UHFFFAOYSA-N
XLogP1.50
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)quinazolin-4-amine
CID 20999363
N-(1,1-dioxothiolan-3-yl)-3-(quinazolin-4-ylamino)propanamide
CID 110436099
N-(2-quinazolin-4-ylsulfanylethyl)propan-2-amine
CID 61386125
N-(oxolan-3-ylmethyl)-2-quinazolin-4-ylsulfanylethanamine
CID 62577012
4-fluoro-N-(2-quinazolin-4-ylsulfanylethyl)aniline
CID 62579327
1-cyclohexyl-2-quinazolin-4-ylsulfanylethanamine
CID 104755506
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1,1-dioxothiolan-3-amine
CID 60683146
3-methyl-N-(2-quinazolin-4-ylsulfanylethyl)aniline
CID 62576801
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 60708513
3-quinazolin-4-ylsulfanylpropanoic acid
CID 723893
2-ethoxy-N-(2-quinazolin-4-ylsulfanylethyl)ethanamine
CID 62577011
4-(3-bromopropylsulfanyl)quinazoline
CID 60895646

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine (CID 62576998) is 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine is O=S1(=O)CCC(NCCSc2ncnc3ccccc23)C1.
What is the InChIKey of 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine?
The InChIKey is GKSGUIDFGFMBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c18-21(19)8-5-11(9-21)15-6-7-20-14-12-3-1-2-4-13(12)16-10-17-14/h1-4,10-11,15H,5-9H2.
What are the key properties of 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine?
1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine has a molecular weight of 323.44 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2-quinazolin-4-ylsulfanylethyl)thiolan-3-amine is sourced from PubChem (CID 62576998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).