6-amino-1H-quinazoline-4-thione

C8H7N3S — CID 64590126

IUPAC6-amino-1H-quinazoline-4-thione
SMILESNc1ccc2[nH]cnc(=S)c2c1
InChIInChI=1S/C8H7N3S/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
InChIKeyXOTJUNQJEQUFPS-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.87
Rot. Bonds

About 6-amino-1H-quinazoline-4-thione

6-amino-1H-quinazoline-4-thione (PubChem CID 64590126) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 6-amino-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-amino-1H-quinazoline-4-thione
PubChem CID64590126
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name6-amino-1H-quinazoline-4-thione
SMILESNc1ccc2[nH]cnc(=S)c2c1
InChIInChI=1S/C8H7N3S/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12)
InChIKeyXOTJUNQJEQUFPS-UHFFFAOYSA-N
XLogP1.87
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)quinazoline-4-thiol
CID 2560383
4-Quinazolinethiol
CID 736090
2-Methylquinazoline-4-thiol
CID 727351
2-(Propan-2-yl)-3,4-dihydroquinazoline-4-thione
CID 1085715
2-Cyclopropylquinazoline-4-thiol
CID 977351
2-Ethyl-3,4-dihydroquinazoline-4-thione
CID 1445344
1,4-Dihydroquinazoline
CID 583065
3-Methyl-4(3H)-quinazolinethione
CID 261671
2-Propylquinazoline-4(1H)-thione
CID 1085716
1-Methyl-4(1H)-quinazolinethione
CID 261672
1,4-Dihydroquinazolin-2-amine
CID 12628906
2-Aminoquinazolin-4-thione
CID 44264151

Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-quinazoline-4-thione?
The IUPAC name of 6-amino-1H-quinazoline-4-thione (CID 64590126) is 6-amino-1H-quinazoline-4-thione.
What is the SMILES notation for 6-amino-1H-quinazoline-4-thione?
The canonical SMILES for 6-amino-1H-quinazoline-4-thione is Nc1ccc2[nH]cnc(=S)c2c1.
What is the InChIKey of 6-amino-1H-quinazoline-4-thione?
The InChIKey is XOTJUNQJEQUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,9H2,(H,10,11,12).
What are the key properties of 6-amino-1H-quinazoline-4-thione?
6-amino-1H-quinazoline-4-thione has a molecular weight of 177.23 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-quinazoline-4-thione is sourced from PubChem (CID 64590126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).