3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione

C17H24N2S — CID 102310403

IUPAC3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione
SMILESCC(C)N1C(=S)N(C2CCCCC2)Cc2ccccc21
InChIInChI=1S/C17H24N2S/c1-13(2)19-16-11-7-6-8-14(16)12-18(17(19)20)15-9-4-3-5-10-15/h6-8,11,13,15H,3-5,9-10,12H2,1-2H3
InChIKeyAIXOVSBRYURERI-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.33
Rot. Bonds2

About 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione

3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione (PubChem CID 102310403) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione.

Molecular Properties

Compound Name3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione
PubChem CID102310403
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione
SMILESCC(C)N1C(=S)N(C2CCCCC2)Cc2ccccc21
InChIInChI=1S/C17H24N2S/c1-13(2)19-16-11-7-6-8-14(16)12-18(17(19)20)15-9-4-3-5-10-15/h6-8,11,13,15H,3-5,9-10,12H2,1-2H3
InChIKeyAIXOVSBRYURERI-UHFFFAOYSA-N
XLogP4.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione?
The IUPAC name of 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione (CID 102310403) is 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione.
What is the SMILES notation for 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione?
The canonical SMILES for 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione is CC(C)N1C(=S)N(C2CCCCC2)Cc2ccccc21.
What is the InChIKey of 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione?
The InChIKey is AIXOVSBRYURERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-13(2)19-16-11-7-6-8-14(16)12-18(17(19)20)15-9-4-3-5-10-15/h6-8,11,13,15H,3-5,9-10,12H2,1-2H3.
What are the key properties of 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione?
3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione has a molecular weight of 288.46 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-propan-2-yl-4H-quinazoline-2-thione is sourced from PubChem (CID 102310403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).