N,N-diethylpent-4-enethioamide

C9H17NS — CID 134599835

IUPACN,N-diethylpent-4-enethioamide
SMILESC=CCCC(=S)N(CC)CC
InChIInChI=1S/C9H17NS/c1-4-7-8-9(11)10(5-2)6-3/h4H,1,5-8H2,2-3H3
InChIKeyBBZVWIJSGUINPA-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.62
Rot. Bonds5

About N,N-diethylpent-4-enethioamide

N,N-diethylpent-4-enethioamide (PubChem CID 134599835) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N,N-diethylpent-4-enethioamide.

Molecular Properties

Compound NameN,N-diethylpent-4-enethioamide
PubChem CID134599835
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN,N-diethylpent-4-enethioamide
SMILESC=CCCC(=S)N(CC)CC
InChIInChI=1S/C9H17NS/c1-4-7-8-9(11)10(5-2)6-3/h4H,1,5-8H2,2-3H3
InChIKeyBBZVWIJSGUINPA-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylpent-4-enethioamide?
The IUPAC name of N,N-diethylpent-4-enethioamide (CID 134599835) is N,N-diethylpent-4-enethioamide.
What is the SMILES notation for N,N-diethylpent-4-enethioamide?
The canonical SMILES for N,N-diethylpent-4-enethioamide is C=CCCC(=S)N(CC)CC.
What is the InChIKey of N,N-diethylpent-4-enethioamide?
The InChIKey is BBZVWIJSGUINPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-7-8-9(11)10(5-2)6-3/h4H,1,5-8H2,2-3H3.
What are the key properties of N,N-diethylpent-4-enethioamide?
N,N-diethylpent-4-enethioamide has a molecular weight of 171.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpent-4-enethioamide is sourced from PubChem (CID 134599835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).