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

C15H21N3OS2 — CID 3758954

IUPAC3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H21N3OS2/c1-17(2)8-5-9-18-14(19)12-10-6-3-4-7-11(10)21-13(12)16-15(18)20/h3-9H2,1-2H3,(H,16,20)
InChIKeySHXWJBXOVNUXBT-UHFFFAOYSA-N
MW323.49 g/mol
LogP2.95
Rot. Bonds4

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

3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3758954) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3758954
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCN(C)CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H21N3OS2/c1-17(2)8-5-9-18-14(19)12-10-6-3-4-7-11(10)21-13(12)16-15(18)20/h3-9H2,1-2H3,(H,16,20)
InChIKeySHXWJBXOVNUXBT-UHFFFAOYSA-N
XLogP2.95
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3758954) is 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CN(C)CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is SHXWJBXOVNUXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-17(2)8-5-9-18-14(19)12-10-6-3-4-7-11(10)21-13(12)16-15(18)20/h3-9H2,1-2H3,(H,16,20).
What are the key properties of 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 323.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3758954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).