3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide

C12H20N2OS — CID 143645715

IUPAC3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide
SMILESC=C/C=C(\C=C)SCC(N)CC(=O)N(C)C
InChIInChI=1S/C12H20N2OS/c1-5-7-11(6-2)16-9-10(13)8-12(15)14(3)4/h5-7,10H,1-2,8-9,13H2,3-4H3/b11-7+
InChIKeyXOGKHPAVFRBBRT-YRNVUSSQSA-N
MW240.37 g/mol
LogP1.78
Rot. Bonds7

About 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide

3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide (PubChem CID 143645715) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide.

Molecular Properties

Compound Name3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide
PubChem CID143645715
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide
SMILESC=C/C=C(\C=C)SCC(N)CC(=O)N(C)C
InChIInChI=1S/C12H20N2OS/c1-5-7-11(6-2)16-9-10(13)8-12(15)14(3)4/h5-7,10H,1-2,8-9,13H2,3-4H3/b11-7+
InChIKeyXOGKHPAVFRBBRT-YRNVUSSQSA-N
XLogP1.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide?
The IUPAC name of 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide (CID 143645715) is 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide.
What is the SMILES notation for 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide?
The canonical SMILES for 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide is C=C/C=C(\C=C)SCC(N)CC(=O)N(C)C.
What is the InChIKey of 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide?
The InChIKey is XOGKHPAVFRBBRT-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-7-11(6-2)16-9-10(13)8-12(15)14(3)4/h5-7,10H,1-2,8-9,13H2,3-4H3/b11-7+.
What are the key properties of 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide?
3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide has a molecular weight of 240.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-N,N-dimethylbutanamide is sourced from PubChem (CID 143645715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).