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

C17H26N2OS — CID 106477177

IUPAC2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCCC3)CCCC(C)C1
InChIInChI=1S/C17H26N2OS/c1-3-20-17(10-6-7-12(2)11-17)16-18-14-9-5-4-8-13(14)15(21)19-16/h12H,3-11H2,1-2H3,(H,18,19,21)
InChIKeyLETLRDQMPJCOQU-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.46
Rot. Bonds3

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

2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477177) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477177
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC1(c2nc(=S)c3c([nH]2)CCCC3)CCCC(C)C1
InChIInChI=1S/C17H26N2OS/c1-3-20-17(10-6-7-12(2)11-17)16-18-14-9-5-4-8-13(14)15(21)19-16/h12H,3-11H2,1-2H3,(H,18,19,21)
InChIKeyLETLRDQMPJCOQU-UHFFFAOYSA-N
XLogP4.46
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.46
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-(1-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(1-ethoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475221
2-(1-methoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475261
2-(1-ethoxy-3-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475402
2-(1-ethoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475474
2-(1-methoxy-3-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475515
2-(1-ethoxy-3-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475658
6-tert-butyl-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475902
6-tert-butyl-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476018
2-(1-ethoxy-3-methylcyclohexyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476159
6-ethyl-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476262

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477177) is 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCOC1(c2nc(=S)c3c([nH]2)CCCC3)CCCC(C)C1.
What is the InChIKey of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is LETLRDQMPJCOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-20-17(10-6-7-12(2)11-17)16-18-14-9-5-4-8-13(14)15(21)19-16/h12H,3-11H2,1-2H3,(H,18,19,21).
What are the key properties of 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 306.48 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).