2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C15H22N2OS — CID 155799300

IUPAC2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCC2CCCCC2)nc2c1CCCC2
InChIInChI=1S/C15H22N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h11H,1-10H2,(H,16,17,18)
InChIKeyLBGCIMLIGZJZHT-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.32
Rot. Bonds3

About 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 155799300) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID155799300
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCC2CCCCC2)nc2c1CCCC2
InChIInChI=1S/C15H22N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h11H,1-10H2,(H,16,17,18)
InChIKeyLBGCIMLIGZJZHT-UHFFFAOYSA-N
XLogP3.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 155799300) is 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(SCC2CCCCC2)nc2c1CCCC2.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is LBGCIMLIGZJZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c18-14-12-8-4-5-9-13(12)16-15(17-14)19-10-11-6-2-1-3-7-11/h11H,1-10H2,(H,16,17,18).
What are the key properties of 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 278.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 155799300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).