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

C15H16N2OS — CID 106477157

IUPAC2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(COc2ccccc2)[nH]c2c1CCCC2
InChIInChI=1S/C15H16N2OS/c19-15-12-8-4-5-9-13(12)16-14(17-15)10-18-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17,19)
InChIKeyIKYGCUHULNVDOT-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.60
Rot. Bonds3

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

2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477157) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477157
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(COc2ccccc2)[nH]c2c1CCCC2
InChIInChI=1S/C15H16N2OS/c19-15-12-8-4-5-9-13(12)16-14(17-15)10-18-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17,19)
InChIKeyIKYGCUHULNVDOT-UHFFFAOYSA-N
XLogP3.60
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(phenoxymethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-4-thione
CID 18524217
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477277
2-(2,2,2-trifluoroethoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478729
2-[(2-fluorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478749
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477279
2-(2,2,2-trifluoroethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478625
2-amino-6-(phenoxymethyl)-1H-1,3,5-triazine-4-thione
CID 83241217
2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477299
2-(2-methoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477528
2-[(4-chlorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478713
2-thiophen-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477146

Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477157) is 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(COc2ccccc2)[nH]c2c1CCCC2.
What is the InChIKey of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is IKYGCUHULNVDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c19-15-12-8-4-5-9-13(12)16-14(17-15)10-18-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,16,17,19).
What are the key properties of 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 272.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).