4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine

C11H14N2S — CID 123869938

IUPAC4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ncnc2c1C1CCCCC1S2
InChIInChI=1S/C11H14N2S/c1-7-10-8-4-2-3-5-9(8)14-11(10)13-6-12-7/h6,8-9H,2-5H2,1H3
InChIKeyQVGDWJYKPBDJIL-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.92
Rot. Bonds

About 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine

4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 123869938) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID123869938
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ncnc2c1C1CCCCC1S2
InChIInChI=1S/C11H14N2S/c1-7-10-8-4-2-3-5-9(8)14-11(10)13-6-12-7/h6,8-9H,2-5H2,1H3
InChIKeyQVGDWJYKPBDJIL-UHFFFAOYSA-N
XLogP2.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 123869938) is 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1ncnc2c1C1CCCCC1S2.
What is the InChIKey of 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is QVGDWJYKPBDJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-7-10-8-4-2-3-5-9(8)14-11(10)13-6-12-7/h6,8-9H,2-5H2,1H3.
What are the key properties of 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 206.31 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 123869938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).