1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione

C8H12N4S — CID 10262099

IUPAC1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione
SMILESNc1nc(=S)n(N)c2c1CCCC2
InChIInChI=1S/C8H12N4S/c9-7-5-3-1-2-4-6(5)12(10)8(13)11-7/h1-4,10H2,(H2,9,11,13)
InChIKeyVUSPUMNJMXLSDD-UHFFFAOYSA-N
MW196.28 g/mol
LogP0.79
Rot. Bonds

About 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione

1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione (PubChem CID 10262099) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione.

Molecular Properties

Compound Name1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione
PubChem CID10262099
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione
SMILESNc1nc(=S)n(N)c2c1CCCC2
InChIInChI=1S/C8H12N4S/c9-7-5-3-1-2-4-6(5)12(10)8(13)11-7/h1-4,10H2,(H2,9,11,13)
InChIKeyVUSPUMNJMXLSDD-UHFFFAOYSA-N
XLogP0.79
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione?
The IUPAC name of 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione (CID 10262099) is 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione.
What is the SMILES notation for 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione?
The canonical SMILES for 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione is Nc1nc(=S)n(N)c2c1CCCC2.
What is the InChIKey of 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione?
The InChIKey is VUSPUMNJMXLSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c9-7-5-3-1-2-4-6(5)12(10)8(13)11-7/h1-4,10H2,(H2,9,11,13).
What are the key properties of 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione?
1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione has a molecular weight of 196.28 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-5,6,7,8-tetrahydroquinazoline-2-thione is sourced from PubChem (CID 10262099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).