(2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide

C15H25NS — CID 155001514

IUPAC(2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide
SMILESC=C(C)/C(C)=C\C=C(/C)C(=S)NCC(C)(C)C
InChIInChI=1S/C15H25NS/c1-11(2)12(3)8-9-13(4)14(17)16-10-15(5,6)7/h8-9H,1,10H2,2-7H3,(H,16,17)/b12-8-,13-9+
InChIKeyVTAIJMOQWKFZBB-QRBCZBMESA-N
MW251.44 g/mol
LogP4.42
Rot. Bonds4

About (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide

(2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide (PubChem CID 155001514) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide.

Molecular Properties

Compound Name(2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide
PubChem CID155001514
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name(2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide
SMILESC=C(C)/C(C)=C\C=C(/C)C(=S)NCC(C)(C)C
InChIInChI=1S/C15H25NS/c1-11(2)12(3)8-9-13(4)14(17)16-10-15(5,6)7/h8-9H,1,10H2,2-7H3,(H,16,17)/b12-8-,13-9+
InChIKeyVTAIJMOQWKFZBB-QRBCZBMESA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide?
The IUPAC name of (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide (CID 155001514) is (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide.
What is the SMILES notation for (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide?
The canonical SMILES for (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide is C=C(C)/C(C)=C\C=C(/C)C(=S)NCC(C)(C)C.
What is the InChIKey of (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide?
The InChIKey is VTAIJMOQWKFZBB-QRBCZBMESA-N. The full InChI is InChI=1S/C15H25NS/c1-11(2)12(3)8-9-13(4)14(17)16-10-15(5,6)7/h8-9H,1,10H2,2-7H3,(H,16,17)/b12-8-,13-9+.
What are the key properties of (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide?
(2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide has a molecular weight of 251.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-(2,2-dimethylpropyl)-2,5,6-trimethylhepta-2,4,6-trienethioamide is sourced from PubChem (CID 155001514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).