4-(methylamino)-1H-quinazoline-2-thione

C9H9N3S — CID 2578179

IUPAC4-(methylamino)-1H-quinazoline-2-thione
SMILESCNc1nc(=S)[nH]c2ccccc12
InChIInChI=1S/C9H9N3S/c1-10-8-6-4-2-3-5-7(6)11-9(13)12-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeyLKPDAYQNHFAZDW-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.33
Rot. Bonds1

About 4-(methylamino)-1H-quinazoline-2-thione

4-(methylamino)-1H-quinazoline-2-thione (PubChem CID 2578179) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 4-(methylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(methylamino)-1H-quinazoline-2-thione
PubChem CID2578179
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name4-(methylamino)-1H-quinazoline-2-thione
SMILESCNc1nc(=S)[nH]c2ccccc12
InChIInChI=1S/C9H9N3S/c1-10-8-6-4-2-3-5-7(6)11-9(13)12-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeyLKPDAYQNHFAZDW-UHFFFAOYSA-N
XLogP2.33
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(methylamino)-1H-quinazoline-2-thione (CID 2578179) is 4-(methylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(methylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(methylamino)-1H-quinazoline-2-thione is CNc1nc(=S)[nH]c2ccccc12.
What is the InChIKey of 4-(methylamino)-1H-quinazoline-2-thione?
The InChIKey is LKPDAYQNHFAZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-10-8-6-4-2-3-5-7(6)11-9(13)12-8/h2-5H,1H3,(H2,10,11,12,13).
What are the key properties of 4-(methylamino)-1H-quinazoline-2-thione?
4-(methylamino)-1H-quinazoline-2-thione has a molecular weight of 191.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 2578179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).