2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C15H24N2OS — CID 106477178

IUPAC2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CCCC2)C(C)(C)C
InChIInChI=1S/C15H24N2OS/c1-5-18-12(15(2,3)4)13-16-11-9-7-6-8-10(11)14(19)17-13/h12H,5-9H2,1-4H3,(H,16,17,19)
InChIKeyVKQSFDYNLHYYHV-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.14
Rot. Bonds3

About 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477178) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477178
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CCCC2)C(C)(C)C
InChIInChI=1S/C15H24N2OS/c1-5-18-12(15(2,3)4)13-16-11-9-7-6-8-10(11)14(19)17-13/h12H,5-9H2,1-4H3,(H,16,17,19)
InChIKeyVKQSFDYNLHYYHV-UHFFFAOYSA-N
XLogP4.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
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 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477178) is 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCOC(c1nc(=S)c2c([nH]1)CCCC2)C(C)(C)C.
What is the InChIKey of 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is VKQSFDYNLHYYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-5-18-12(15(2,3)4)13-16-11-9-7-6-8-10(11)14(19)17-13/h12H,5-9H2,1-4H3,(H,16,17,19).
What are the key properties of 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 280.44 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2,2-dimethylpropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).