7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C15H20N2OS2 — CID 4529187

IUPAC7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C15H20N2OS2/c1-15(2,3)8-5-6-9-10(7-8)20-12-11(9)13(18)17(4)14(19)16-12/h8H,5-7H2,1-4H3,(H,16,19)
InChIKeyANKXEPGUWATASL-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.81
Rot. Bonds

About 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4529187) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4529187
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C15H20N2OS2/c1-15(2,3)8-5-6-9-10(7-8)20-12-11(9)13(18)17(4)14(19)16-12/h8H,5-7H2,1-4H3,(H,16,19)
InChIKeyANKXEPGUWATASL-UHFFFAOYSA-N
XLogP3.81
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3-methyl-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 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4529187) is 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC(C(C)(C)C)C3.
What is the InChIKey of 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ANKXEPGUWATASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-15(2,3)8-5-6-9-10(7-8)20-12-11(9)13(18)17(4)14(19)16-12/h8H,5-7H2,1-4H3,(H,16,19).
What are the key properties of 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 308.47 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4529187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).