2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane

C13H21N3OS2 — CID 143790295

IUPAC2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane
SMILESCC.CSc1nc(SC)c2c(n1)C(C(N)=O)CCC2
InChIInChI=1S/C11H15N3OS2.C2H6/c1-16-10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)17-2;1-2/h6H,3-5H2,1-2H3,(H2,12,15);1-2H3
InChIKeyXOAVMDGFGUTQEM-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.85
Rot. Bonds3

About 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane

2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane (PubChem CID 143790295) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane
PubChem CID143790295
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane
SMILESCC.CSc1nc(SC)c2c(n1)C(C(N)=O)CCC2
InChIInChI=1S/C11H15N3OS2.C2H6/c1-16-10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)17-2;1-2/h6H,3-5H2,1-2H3,(H2,12,15);1-2H3
InChIKeyXOAVMDGFGUTQEM-UHFFFAOYSA-N
XLogP2.85
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane?
The IUPAC name of 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane (CID 143790295) is 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane?
The canonical SMILES for 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane is CC.CSc1nc(SC)c2c(n1)C(C(N)=O)CCC2.
What is the InChIKey of 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane?
The InChIKey is XOAVMDGFGUTQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2.C2H6/c1-16-10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)17-2;1-2/h6H,3-5H2,1-2H3,(H2,12,15);1-2H3.
What are the key properties of 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane?
2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane has a molecular weight of 299.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide;ethane is sourced from PubChem (CID 143790295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).