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

C16H24N2OS — CID 106477288

IUPAC2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOC(c1nc(=S)c2c([nH]1)CCCC2)C1CCCCC1
InChIInChI=1S/C16H24N2OS/c1-19-14(11-7-3-2-4-8-11)15-17-13-10-6-5-9-12(13)16(20)18-15/h11,14H,2-10H2,1H3,(H,17,18,20)
InChIKeyXCJIRQIBTABJDM-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.29
Rot. Bonds3

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

2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477288) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477288
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCOC(c1nc(=S)c2c([nH]1)CCCC2)C1CCCCC1
InChIInChI=1S/C16H24N2OS/c1-19-14(11-7-3-2-4-8-11)15-17-13-10-6-5-9-12(13)16(20)18-15/h11,14H,2-10H2,1H3,(H,17,18,20)
InChIKeyXCJIRQIBTABJDM-UHFFFAOYSA-N
XLogP4.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.29
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-[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
2-[cyclohexyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475763
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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477288) is 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is COC(c1nc(=S)c2c([nH]1)CCCC2)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is XCJIRQIBTABJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-19-14(11-7-3-2-4-8-11)15-17-13-10-6-5-9-12(13)16(20)18-15/h11,14H,2-10H2,1H3,(H,17,18,20).
What are the key properties of 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 292.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).