4-amino-4-methylpentanethial

C6H13NS — CID 163876628

IUPAC4-amino-4-methylpentanethial
SMILESCC(C)(N)CCC=S
InChIInChI=1S/C6H13NS/c1-6(2,7)4-3-5-8/h5H,3-4,7H2,1-2H3
InChIKeyPPLNAZGJIXDEHN-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.50
Rot. Bonds3

About 4-amino-4-methylpentanethial

4-amino-4-methylpentanethial (PubChem CID 163876628) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 4-amino-4-methylpentanethial.

Molecular Properties

Compound Name4-amino-4-methylpentanethial
PubChem CID163876628
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name4-amino-4-methylpentanethial
SMILESCC(C)(N)CCC=S
InChIInChI=1S/C6H13NS/c1-6(2,7)4-3-5-8/h5H,3-4,7H2,1-2H3
InChIKeyPPLNAZGJIXDEHN-UHFFFAOYSA-N
XLogP1.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-4-methylpentanethial 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 4-amino-4-methylpentanethial?
The IUPAC name of 4-amino-4-methylpentanethial (CID 163876628) is 4-amino-4-methylpentanethial.
What is the SMILES notation for 4-amino-4-methylpentanethial?
The canonical SMILES for 4-amino-4-methylpentanethial is CC(C)(N)CCC=S.
What is the InChIKey of 4-amino-4-methylpentanethial?
The InChIKey is PPLNAZGJIXDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6(2,7)4-3-5-8/h5H,3-4,7H2,1-2H3.
What are the key properties of 4-amino-4-methylpentanethial?
4-amino-4-methylpentanethial has a molecular weight of 131.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylpentanethial is sourced from PubChem (CID 163876628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).