4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine

C13H16N4O2S — CID 64588325

IUPAC4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NC3CCCS(=O)(=O)C3)c2c1
InChIInChI=1S/C13H16N4O2S/c14-9-3-4-12-11(6-9)13(16-8-15-12)17-10-2-1-5-20(18,19)7-10/h3-4,6,8,10H,1-2,5,7,14H2,(H,15,16,17)
InChIKeyKRRMWIRYQNCJJP-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.20
Rot. Bonds2

About 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine

4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine (PubChem CID 64588325) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
PubChem CID64588325
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NC3CCCS(=O)(=O)C3)c2c1
InChIInChI=1S/C13H16N4O2S/c14-9-3-4-12-11(6-9)13(16-8-15-12)17-10-2-1-5-20(18,19)7-10/h3-4,6,8,10H,1-2,5,7,14H2,(H,15,16,17)
InChIKeyKRRMWIRYQNCJJP-UHFFFAOYSA-N
XLogP1.20
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine
CID 154740242
4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine
CID 64588908
4-[(6-aminoquinazolin-4-yl)amino]cyclohexan-1-ol
CID 64587470
N-(1,1-dioxothiolan-3-yl)quinazolin-4-amine
CID 20999363
2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine
CID 63923297
4-N-(3-methylcyclobutyl)quinazoline-4,6-diamine
CID 113467100
4-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]quinazoline-4,6-diamine
CID 146237654
5-[(6-aminoquinazolin-4-yl)amino]piperidin-2-one
CID 64590107
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
4-N-(2,2-dimethylcyclopropyl)quinazoline-4,6-diamine
CID 64589706
6-chloro-N-cyclobutylquinazolin-4-amine
CID 13231187
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine (CID 64588325) is 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine is Nc1ccc2ncnc(NC3CCCS(=O)(=O)C3)c2c1.
What is the InChIKey of 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine?
The InChIKey is KRRMWIRYQNCJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-9-3-4-12-11(6-9)13(16-8-15-12)17-10-2-1-5-20(18,19)7-10/h3-4,6,8,10H,1-2,5,7,14H2,(H,15,16,17).
What are the key properties of 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine?
4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine has a molecular weight of 292.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 64588325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).