(2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide

C13H21NS — CID 134921867

IUPAC(2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide
SMILESC=C/C(C)=C(/C(=C)C)C(=S)N(CC)CC
InChIInChI=1S/C13H21NS/c1-7-11(6)12(10(4)5)13(15)14(8-2)9-3/h7H,1,4,8-9H2,2-3,5-6H3/b12-11-
InChIKeyXMJOOBLGMHXZTB-QXMHVHEDSA-N
MW223.38 g/mol
LogP3.73
Rot. Bonds5

About (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide

(2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide (PubChem CID 134921867) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide.

Molecular Properties

Compound Name(2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide
PubChem CID134921867
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide
SMILESC=C/C(C)=C(/C(=C)C)C(=S)N(CC)CC
InChIInChI=1S/C13H21NS/c1-7-11(6)12(10(4)5)13(15)14(8-2)9-3/h7H,1,4,8-9H2,2-3,5-6H3/b12-11-
InChIKeyXMJOOBLGMHXZTB-QXMHVHEDSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
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'}

Analyze (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide with MolForge

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Related Compounds

(2Z)-N,N-diethyl-2,3-dimethylpenta-2,4-dienethioamide
CID 134921720
(2Z)-N,N,3-triethyl-2-methylpenta-2,4-dienethioamide
CID 134921721
(2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide
CID 134921792
(2Z)-N,N-diethyl-2-methylpenta-2,4-dienethioamide
CID 134988149
1,5-Diethylpyridine-2-thione
CID 59704037
1,3-Diethyl-4,6-dimethylpyridine-2-thione
CID 87662278
1,3-Diethyl-4-methylpyridine-2-thione
CID 87662768
1-Butyl-3,5-dimethylpyridine-2-thione
CID 89129543
(3Z,5Z)-N-ethyl-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 89243742
(2E,3Z,6Z)-2-ethylidene-N,N,3-trimethylocta-3,6-dien-1-amine
CID 89339636
(3E,5Z)-N-ethyl-N,3-dimethylhepta-3,5-dien-1-amine
CID 90245566
(Z)-N-ethyl-N-methyl-2-methylidenehex-3-en-1-amine
CID 90245942

Frequently Asked Questions

What is the IUPAC name of (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide?
The IUPAC name of (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide (CID 134921867) is (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide.
What is the SMILES notation for (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide?
The canonical SMILES for (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide is C=C/C(C)=C(/C(=C)C)C(=S)N(CC)CC.
What is the InChIKey of (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide?
The InChIKey is XMJOOBLGMHXZTB-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21NS/c1-7-11(6)12(10(4)5)13(15)14(8-2)9-3/h7H,1,4,8-9H2,2-3,5-6H3/b12-11-.
What are the key properties of (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide?
(2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide has a molecular weight of 223.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide is sourced from PubChem (CID 134921867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).