2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline

C16H16Cl2N2S — CID 2205300

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc(SCc2ccc(Cl)cc2Cl)nc2c1CCCC2
InChIInChI=1S/C16H16Cl2N2S/c1-10-13-4-2-3-5-15(13)20-16(19-10)21-9-11-6-7-12(17)8-14(11)18/h6-8H,2-5,9H2,1H3
InChIKeyFYZTXUOZCUPEAW-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.26
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline

2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 2205300) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID2205300
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc(SCc2ccc(Cl)cc2Cl)nc2c1CCCC2
InChIInChI=1S/C16H16Cl2N2S/c1-10-13-4-2-3-5-15(13)20-16(19-10)21-9-11-6-7-12(17)8-14(11)18/h6-8H,2-5,9H2,1H3
InChIKeyFYZTXUOZCUPEAW-UHFFFAOYSA-N
XLogP5.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline (CID 2205300) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline is Cc1nc(SCc2ccc(Cl)cc2Cl)nc2c1CCCC2.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is FYZTXUOZCUPEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-10-13-4-2-3-5-15(13)20-16(19-10)21-9-11-6-7-12(17)8-14(11)18/h6-8H,2-5,9H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline?
2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 339.29 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 2205300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).