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

C13H20N2OS — CID 106477210

IUPAC2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC(C)(C)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H20N2OS/c1-4-16-13(2,3)12-14-10-8-6-5-7-9(10)11(17)15-12/h4-8H2,1-3H3,(H,14,15,17)
InChIKeyVHLBJOPODFQKIO-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.29
Rot. Bonds3

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

2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477210) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477210
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC(C)(C)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C13H20N2OS/c1-4-16-13(2,3)12-14-10-8-6-5-7-9(10)11(17)15-12/h4-8H2,1-3H3,(H,14,15,17)
InChIKeyVHLBJOPODFQKIO-UHFFFAOYSA-N
XLogP3.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.29
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-(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-ethoxypropan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475180
5-ethyl-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
CID 106476858
5-ethyl-2-(1-methoxycyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476864
2-(2-ethoxybutan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476866
5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106476867
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-(3-ethoxypentan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476956
5-ethyl-2-(1-methoxycyclobutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476957

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477210) is 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCOC(C)(C)c1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is VHLBJOPODFQKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-16-13(2,3)12-14-10-8-6-5-7-9(10)11(17)15-12/h4-8H2,1-3H3,(H,14,15,17).
What are the key properties of 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).