6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine

C18H18N4S — CID 10286518

IUPAC6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)=C/C=N/Nc1ncnc2sc(Cc3ccccc3)cc12
InChIInChI=1S/C18H18N4S/c1-13(2)8-9-21-22-17-16-11-15(23-18(16)20-12-19-17)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,19,20,22)/b21-9+
InChIKeyDBSRKDYFXCNKQC-ZVBGSRNCSA-N
MW322.44 g/mol
LogP4.65
Rot. Bonds5

About 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine

6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 10286518) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine
PubChem CID10286518
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)=C/C=N/Nc1ncnc2sc(Cc3ccccc3)cc12
InChIInChI=1S/C18H18N4S/c1-13(2)8-9-21-22-17-16-11-15(23-18(16)20-12-19-17)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,19,20,22)/b21-9+
InChIKeyDBSRKDYFXCNKQC-ZVBGSRNCSA-N
XLogP4.65
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine 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 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine (CID 10286518) is 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine is CC(C)=C/C=N/Nc1ncnc2sc(Cc3ccccc3)cc12.
What is the InChIKey of 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DBSRKDYFXCNKQC-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H18N4S/c1-13(2)8-9-21-22-17-16-11-15(23-18(16)20-12-19-17)10-14-6-4-3-5-7-14/h3-9,11-12H,10H2,1-2H3,(H,19,20,22)/b21-9+.
What are the key properties of 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine?
6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 322.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-[(E)-3-methylbut-2-enylideneamino]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10286518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).