2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C16H19N3OS — CID 135927939

IUPAC2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C16H19N3OS/c1-9(2)10-5-6-12-11(7-10)14-15(21-12)16(20)18-13(17-14)8-19(3)4/h5-7,9H,8H2,1-4H3,(H,17,18,20)
InChIKeyBUZDEHLSGHZEBZ-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.32
Rot. Bonds3

About 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927939) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927939
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C16H19N3OS/c1-9(2)10-5-6-12-11(7-10)14-15(21-12)16(20)18-13(17-14)8-19(3)4/h5-7,9H,8H2,1-4H3,(H,17,18,20)
InChIKeyBUZDEHLSGHZEBZ-UHFFFAOYSA-N
XLogP3.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927939) is 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CC(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is BUZDEHLSGHZEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-9(2)10-5-6-12-11(7-10)14-15(21-12)16(20)18-13(17-14)8-19(3)4/h5-7,9H,8H2,1-4H3,(H,17,18,20).
What are the key properties of 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 301.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-propan-2-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).