2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C17H26N2OS — CID 106477140

IUPAC2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CCCC2)C1CCCCC1
InChIInChI=1S/C17H26N2OS/c1-2-20-15(12-8-4-3-5-9-12)16-18-14-11-7-6-10-13(14)17(21)19-16/h12,15H,2-11H2,1H3,(H,18,19,21)
InChIKeyMFGMROCGUDGVGU-UHFFFAOYSA-N
MW306.48 g/mol
LogP4.68
Rot. Bonds4

About 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477140) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477140
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCOC(c1nc(=S)c2c([nH]1)CCCC2)C1CCCCC1
InChIInChI=1S/C17H26N2OS/c1-2-20-15(12-8-4-3-5-9-12)16-18-14-11-7-6-10-13(14)17(21)19-16/h12,15H,2-11H2,1H3,(H,18,19,21)
InChIKeyMFGMROCGUDGVGU-UHFFFAOYSA-N
XLogP4.68
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 54.68
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-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-[cyclohexyl(methoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475262
2-[cyclohexyl(ethoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475359
2-[cyclohexyl(methoxy)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475516
6-tert-butyl-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidine-4-thione
CID 106475865
6-tert-butyl-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidine-4-thione
CID 106476019
2-[cyclohexyl(ethoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476119
2-[cyclohexyl(methoxy)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476263
2-[cyclohexyl(ethoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476641
5-ethyl-2-(1-methoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476841
5-ethyl-2-(1-methoxycyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476864
2-[cyclohexyl(ethoxy)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476883

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477140) is 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCOC(c1nc(=S)c2c([nH]1)CCCC2)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is MFGMROCGUDGVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-20-15(12-8-4-3-5-9-12)16-18-14-11-7-6-10-13(14)17(21)19-16/h12,15H,2-11H2,1H3,(H,18,19,21).
What are the key properties of 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 306.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).