2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one

C10H12N4OS — CID 135460964

IUPAC2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one
SMILESNCc1cc(CS)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C10H12N4OS/c11-3-5-1-6(4-16)8-7(2-5)9(15)14-10(12)13-8/h1-2,16H,3-4,11H2,(H3,12,13,14,15)
InChIKeyFYIFOTCKNUUNGW-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.39
Rot. Bonds2

About 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one

2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 135460964) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one
PubChem CID135460964
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one
SMILESNCc1cc(CS)c2nc(N)[nH]c(=O)c2c1
InChIInChI=1S/C10H12N4OS/c11-3-5-1-6(4-16)8-7(2-5)9(15)14-10(12)13-8/h1-2,16H,3-4,11H2,(H3,12,13,14,15)
InChIKeyFYIFOTCKNUUNGW-UHFFFAOYSA-N
XLogP0.39
TPSA97.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one (CID 135460964) is 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one is NCc1cc(CS)c2nc(N)[nH]c(=O)c2c1.
What is the InChIKey of 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is FYIFOTCKNUUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c11-3-5-1-6(4-16)8-7(2-5)9(15)14-10(12)13-8/h1-2,16H,3-4,11H2,(H3,12,13,14,15).
What are the key properties of 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one?
2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 236.30 g/mol, XLogP of 0.39, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(aminomethyl)-8-(sulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135460964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).