2-cyclohexyl-1H-quinazoline-4-thione

C14H16N2S — CID 1428869

IUPAC2-cyclohexyl-1H-quinazoline-4-thione
SMILESS=c1nc(C2CCCCC2)[nH]c2ccccc12
InChIInChI=1S/C14H16N2S/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16,17)
InChIKeyACXXUPKPZYJCCP-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.34
Rot. Bonds1

About 2-cyclohexyl-1H-quinazoline-4-thione

2-cyclohexyl-1H-quinazoline-4-thione (PubChem CID 1428869) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-cyclohexyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-1H-quinazoline-4-thione
PubChem CID1428869
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-cyclohexyl-1H-quinazoline-4-thione
SMILESS=c1nc(C2CCCCC2)[nH]c2ccccc12
InChIInChI=1S/C14H16N2S/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16,17)
InChIKeyACXXUPKPZYJCCP-UHFFFAOYSA-N
XLogP4.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-cyclohexyl-1H-quinazoline-4-thione?
The IUPAC name of 2-cyclohexyl-1H-quinazoline-4-thione (CID 1428869) is 2-cyclohexyl-1H-quinazoline-4-thione.
What is the SMILES notation for 2-cyclohexyl-1H-quinazoline-4-thione?
The canonical SMILES for 2-cyclohexyl-1H-quinazoline-4-thione is S=c1nc(C2CCCCC2)[nH]c2ccccc12.
What is the InChIKey of 2-cyclohexyl-1H-quinazoline-4-thione?
The InChIKey is ACXXUPKPZYJCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c17-14-11-8-4-5-9-12(11)15-13(16-14)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16,17).
What are the key properties of 2-cyclohexyl-1H-quinazoline-4-thione?
2-cyclohexyl-1H-quinazoline-4-thione has a molecular weight of 244.36 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1H-quinazoline-4-thione is sourced from PubChem (CID 1428869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).