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

C13H19NS — CID 134988400

IUPAC(2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide
SMILESC=C/C(C)=C(/C#CC)C(=S)N(CC)CC
InChIInChI=1S/C13H19NS/c1-6-10-12(11(5)7-2)13(15)14(8-3)9-4/h7H,2,8-9H2,1,3-5H3/b12-11-
InChIKeyJSMXTWZDMPVZPW-QXMHVHEDSA-N
MW221.37 g/mol
LogP3.18
Rot. Bonds4

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

(2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide (PubChem CID 134988400) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide.

Molecular Properties

Compound Name(2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide
PubChem CID134988400
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide
SMILESC=C/C(C)=C(/C#CC)C(=S)N(CC)CC
InChIInChI=1S/C13H19NS/c1-6-10-12(11(5)7-2)13(15)14(8-3)9-4/h7H,2,8-9H2,1,3-5H3/b12-11-
InChIKeyJSMXTWZDMPVZPW-QXMHVHEDSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide?
The IUPAC name of (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide (CID 134988400) is (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide.
What is the SMILES notation for (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide?
The canonical SMILES for (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide is C=C/C(C)=C(/C#CC)C(=S)N(CC)CC.
What is the InChIKey of (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide?
The InChIKey is JSMXTWZDMPVZPW-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H19NS/c1-6-10-12(11(5)7-2)13(15)14(8-3)9-4/h7H,2,8-9H2,1,3-5H3/b12-11-.
What are the key properties of (2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide?
(2Z)-N,N-diethyl-3-methyl-2-prop-1-ynylpenta-2,4-dienethioamide has a molecular weight of 221.37 g/mol, XLogP of 3.18, 4 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-ynylpenta-2,4-dienethioamide is sourced from PubChem (CID 134988400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).