6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C15H20N2OS — CID 2918431

IUPAC6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2sc3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C15H20N2OS/c1-4-15(2,3)9-5-6-11-10(7-9)12-13(18)16-8-17-14(12)19-11/h8-9H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyDTOGNPDRDKHMIQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.53
Rot. Bonds2

About 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2918431) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2918431
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCC(C)(C)C1CCc2sc3nc[nH]c(=O)c3c2C1
InChIInChI=1S/C15H20N2OS/c1-4-15(2,3)9-5-6-11-10(7-9)12-13(18)16-8-17-14(12)19-11/h8-9H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyDTOGNPDRDKHMIQ-UHFFFAOYSA-N
XLogP3.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2918431) is 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCC(C)(C)C1CCc2sc3nc[nH]c(=O)c3c2C1.
What is the InChIKey of 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DTOGNPDRDKHMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-15(2,3)9-5-6-11-10(7-9)12-13(18)16-8-17-14(12)19-11/h8-9H,4-7H2,1-3H3,(H,16,17,18).
What are the key properties of 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 276.40 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2918431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).