(2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide

C12H21NS — CID 134921792

IUPAC(2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide
SMILESC=C/C(C)=C(/CC)C(=S)N(CC)CC
InChIInChI=1S/C12H21NS/c1-6-10(5)11(7-2)12(14)13(8-3)9-4/h6H,1,7-9H2,2-5H3/b11-10-
InChIKeyDCYNBAZWKIJDMM-KHPPLWFESA-N
MW211.37 g/mol
LogP3.57
Rot. Bonds5

About (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide

(2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide (PubChem CID 134921792) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide.

Molecular Properties

Compound Name(2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide
PubChem CID134921792
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide
SMILESC=C/C(C)=C(/CC)C(=S)N(CC)CC
InChIInChI=1S/C12H21NS/c1-6-10(5)11(7-2)12(14)13(8-3)9-4/h6H,1,7-9H2,2-5H3/b11-10-
InChIKeyDCYNBAZWKIJDMM-KHPPLWFESA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.57
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide?
The IUPAC name of (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide (CID 134921792) is (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide.
What is the SMILES notation for (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide?
The canonical SMILES for (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide is C=C/C(C)=C(/CC)C(=S)N(CC)CC.
What is the InChIKey of (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide?
The InChIKey is DCYNBAZWKIJDMM-KHPPLWFESA-N. The full InChI is InChI=1S/C12H21NS/c1-6-10(5)11(7-2)12(14)13(8-3)9-4/h6H,1,7-9H2,2-5H3/b11-10-.
What are the key properties of (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide?
(2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide has a molecular weight of 211.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N,N,2-triethyl-3-methylpenta-2,4-dienethioamide is sourced from PubChem (CID 134921792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).