2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione

C11H13N3S2 — CID 3074721

IUPAC2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione
SMILESCCc1nn2c(=S)c3c(nc2s1)CCCC3
InChIInChI=1S/C11H13N3S2/c1-2-9-13-14-10(15)7-5-3-4-6-8(7)12-11(14)16-9/h2-6H2,1H3
InChIKeyDODBLVMUYKXCDW-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.96
Rot. Bonds1

About 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione

2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione (PubChem CID 3074721) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione.

Molecular Properties

Compound Name2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione
PubChem CID3074721
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione
SMILESCCc1nn2c(=S)c3c(nc2s1)CCCC3
InChIInChI=1S/C11H13N3S2/c1-2-9-13-14-10(15)7-5-3-4-6-8(7)12-11(14)16-9/h2-6H2,1H3
InChIKeyDODBLVMUYKXCDW-UHFFFAOYSA-N
XLogP2.96
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione 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 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione?
The IUPAC name of 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione (CID 3074721) is 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione.
What is the SMILES notation for 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione?
The canonical SMILES for 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione is CCc1nn2c(=S)c3c(nc2s1)CCCC3.
What is the InChIKey of 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione?
The InChIKey is DODBLVMUYKXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-2-9-13-14-10(15)7-5-3-4-6-8(7)12-11(14)16-9/h2-6H2,1H3.
What are the key properties of 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione?
2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione has a molecular weight of 251.38 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazoline-5-thione is sourced from PubChem (CID 3074721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).