4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

C8H11N3S — CID 57456908

IUPAC4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESNc1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C8H11N3S/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-4H2,(H3,9,10,11,12)
InChIKeyKQBVCGHNNUTBAG-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.60
Rot. Bonds

About 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione

4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (PubChem CID 57456908) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
PubChem CID57456908
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione
SMILESNc1nc(=S)[nH]c2c1CCCC2
InChIInChI=1S/C8H11N3S/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-4H2,(H3,9,10,11,12)
InChIKeyKQBVCGHNNUTBAG-UHFFFAOYSA-N
XLogP1.60
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.60
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-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The IUPAC name of 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione (CID 57456908) is 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione.
What is the SMILES notation for 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The canonical SMILES for 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is Nc1nc(=S)[nH]c2c1CCCC2.
What is the InChIKey of 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
The InChIKey is KQBVCGHNNUTBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c9-7-5-3-1-2-4-6(5)10-8(12)11-7/h1-4H2,(H3,9,10,11,12).
What are the key properties of 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione?
4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione has a molecular weight of 181.26 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6,7,8-tetrahydro-1H-quinazoline-2-thione is sourced from PubChem (CID 57456908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).