2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C12H18N2OS — CID 106477113

IUPAC2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOCCCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2OS/c1-15-8-4-7-11-13-10-6-3-2-5-9(10)12(16)14-11/h2-8H2,1H3,(H,13,14,16)
InChIKeyCZPCTELNZAZGHN-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.60
Rot. Bonds4

About 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477113) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477113
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOCCCc1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C12H18N2OS/c1-15-8-4-7-11-13-10-6-3-2-5-9(10)12(16)14-11/h2-8H2,1H3,(H,13,14,16)
InChIKeyCZPCTELNZAZGHN-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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'}

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Related Compounds

quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-
CID 17324452
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477125
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 113839181
5-ethyl-2-(3-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476852
5-ethyl-2-(2-methoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106477020
2-tert-butyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477083
2-(oxan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477098
2-propyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477104
2-(propoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477110
2-propan-2-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477127
2-[2-(2-methoxyethoxy)ethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477142
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477147

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477113) is 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is COCCCc1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is CZPCTELNZAZGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-15-8-4-7-11-13-10-6-3-2-5-9(10)12(16)14-11/h2-8H2,1H3,(H,13,14,16).
What are the key properties of 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).