bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal

C29H41N5O3S — CID 158606432

IUPACbis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal
SMILESCC1=C(C)Nc2ccccc2C1.CC1=C(C)Nc2ccccc2C1.CCC1NS(=O)(=O)N=C1N.CCC=O
InChIInChI=1S/2C11H13N.C4H9N3O2S.C3H6O/c2*1-8-7-10-5-3-4-6-11(10)12-9(8)2;1-2-3-4(5)7-10(8,9)6-3;1-2-3-4/h2*3-6,12H,7H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);3H,2H2,1H3
InChIKeyHWHCCSPHEXLPII-UHFFFAOYSA-N
MW539.75 g/mol
LogP5.46
Rot. Bonds2

About bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal

bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal (PubChem CID 158606432) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal.

Molecular Properties

Compound Namebis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal
PubChem CID158606432
Molecular FormulaC29H41N5O3S
Molecular Weight539.75 g/mol
Exact Mass539.29
IUPAC Namebis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal
SMILESCC1=C(C)Nc2ccccc2C1.CC1=C(C)Nc2ccccc2C1.CCC1NS(=O)(=O)N=C1N.CCC=O
InChIInChI=1S/2C11H13N.C4H9N3O2S.C3H6O/c2*1-8-7-10-5-3-4-6-11(10)12-9(8)2;1-2-3-4(5)7-10(8,9)6-3;1-2-3-4/h2*3-6,12H,7H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);3H,2H2,1H3
InChIKeyHWHCCSPHEXLPII-UHFFFAOYSA-N
XLogP5.46
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal?
The IUPAC name of bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal (CID 158606432) is bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal.
What is the SMILES notation for bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal?
The canonical SMILES for bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal is CC1=C(C)Nc2ccccc2C1.CC1=C(C)Nc2ccccc2C1.CCC1NS(=O)(=O)N=C1N.CCC=O.
What is the InChIKey of bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal?
The InChIKey is HWHCCSPHEXLPII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13N.C4H9N3O2S.C3H6O/c2*1-8-7-10-5-3-4-6-11(10)12-9(8)2;1-2-3-4(5)7-10(8,9)6-3;1-2-3-4/h2*3-6,12H,7H2,1-2H3;3,6H,2H2,1H3,(H2,5,7);3H,2H2,1H3.
What are the key properties of bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal?
bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal has a molecular weight of 539.75 g/mol, XLogP of 5.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethyl-1,4-dihydroquinoline);3-ethyl-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine;propanal is sourced from PubChem (CID 158606432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).