6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one

C13H16N4OS — CID 136952215

IUPAC6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1NC1CCCSC1
InChIInChI=1S/C13H16N4OS/c14-10-4-9-11(15-7-16-13(9)18)5-12(10)17-8-2-1-3-19-6-8/h4-5,7-8,17H,1-3,6,14H2,(H,15,16,18)
InChIKeySYGOBJCAUWADGE-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.81
Rot. Bonds2

About 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one

6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one (PubChem CID 136952215) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one
PubChem CID136952215
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1NC1CCCSC1
InChIInChI=1S/C13H16N4OS/c14-10-4-9-11(15-7-16-13(9)18)5-12(10)17-8-2-1-3-19-6-8/h4-5,7-8,17H,1-3,6,14H2,(H,15,16,18)
InChIKeySYGOBJCAUWADGE-UHFFFAOYSA-N
XLogP1.81
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one (CID 136952215) is 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one is Nc1cc2c(=O)[nH]cnc2cc1NC1CCCSC1.
What is the InChIKey of 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one?
The InChIKey is SYGOBJCAUWADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c14-10-4-9-11(15-7-16-13(9)18)5-12(10)17-8-2-1-3-19-6-8/h4-5,7-8,17H,1-3,6,14H2,(H,15,16,18).
What are the key properties of 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one?
6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one has a molecular weight of 276.36 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(thian-3-ylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136952215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).