3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C12H17N3OS2 — CID 54968481

IUPAC3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(CCN(C)C)n1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C12H17N3OS2/c1-8(4-6-14(2)3)15-11(16)10-9(5-7-18-10)13-12(15)17/h5,7-8H,4,6H2,1-3H3,(H,13,17)
InChIKeyJKCWURJYVXGFAL-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.63
Rot. Bonds4

About 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 54968481) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID54968481
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(CCN(C)C)n1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C12H17N3OS2/c1-8(4-6-14(2)3)15-11(16)10-9(5-7-18-10)13-12(15)17/h5,7-8H,4,6H2,1-3H3,(H,13,17)
InChIKeyJKCWURJYVXGFAL-UHFFFAOYSA-N
XLogP2.63
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 54968481) is 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CC(CCN(C)C)n1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JKCWURJYVXGFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-8(4-6-14(2)3)15-11(16)10-9(5-7-18-10)13-12(15)17/h5,7-8H,4,6H2,1-3H3,(H,13,17).
What are the key properties of 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 283.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butan-2-yl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 54968481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).