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

C12H18N2OS — CID 106477110

IUPAC2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCCOCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2OS/c1-2-7-15-8-11-13-10-6-4-3-5-9(10)12(16)14-11/h2-8H2,1H3,(H,13,14,16)
InChIKeyBMXRIXRKHWHJDZ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.94
Rot. Bonds4

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

2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477110) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477110
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCCOCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2OS/c1-2-7-15-8-11-13-10-6-4-3-5-9(10)12(16)14-11/h2-8H2,1H3,(H,13,14,16)
InChIKeyBMXRIXRKHWHJDZ-UHFFFAOYSA-N
XLogP2.94
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477179
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477214
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477469
2-(2,2,3,3-Tetrafluoropropoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478693
2-(2,2,2-Trifluoroethoxymethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478729
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 113839181
5-ethyl-6-methyl-2-(propoxymethyl)-1H-pyrimidine-4-thione
CID 106476849
2-(1-ethoxyethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476912
2-(1-ethoxypropyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476923
5-ethyl-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476926
2-(ethoxymethyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476982
2-(1-ethoxybutyl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476997

Frequently Asked Questions

What is the IUPAC name of 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477110) is 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCCOCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is BMXRIXRKHWHJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-7-15-8-11-13-10-6-4-3-5-9(10)12(16)14-11/h2-8H2,1H3,(H,13,14,16).
What are the key properties of 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).