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

C11H15N3OS2 — CID 68858152

IUPAC2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide
SMILESCSc1nc(SC)c2c(n1)C(C(N)=O)CCC2
InChIInChI=1S/C11H15N3OS2/c1-16-10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)17-2/h6H,3-5H2,1-2H3,(H2,12,15)
InChIKeyKXAVALULKDMGEV-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.83
Rot. Bonds3

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

2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide (PubChem CID 68858152) has the molecular formula C11H15N3OS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide
PubChem CID68858152
Molecular FormulaC11H15N3OS2
Molecular Weight269.39 g/mol
Exact Mass269.07
IUPAC Name2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide
SMILESCSc1nc(SC)c2c(n1)C(C(N)=O)CCC2
InChIInChI=1S/C11H15N3OS2/c1-16-10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)17-2/h6H,3-5H2,1-2H3,(H2,12,15)
InChIKeyKXAVALULKDMGEV-UHFFFAOYSA-N
XLogP1.83
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.83
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?
The IUPAC name of 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide (CID 68858152) is 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide.
What is the SMILES notation for 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide?
The canonical SMILES for 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide is 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?
The InChIKey is KXAVALULKDMGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS2/c1-16-10-7-5-3-4-6(9(12)15)8(7)13-11(14-10)17-2/h6H,3-5H2,1-2H3,(H2,12,15).
What are the key properties of 2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide?
2,4-bis(methylsulfanyl)-5,6,7,8-tetrahydroquinazoline-8-carboxamide has a molecular weight of 269.39 g/mol, XLogP of 1.83, 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 is sourced from PubChem (CID 68858152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).