N,3-dimethylbut-2-enethioamide;ethane

C8H17NS — CID 143158413

IUPACN,3-dimethylbut-2-enethioamide;ethane
SMILESCC.CNC(=S)C=C(C)C
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)4-6(8)7-3;1-2/h4H,1-3H3,(H,7,8);1-2H3
InChIKeyOMOJJTLGROTRQA-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.53
Rot. Bonds1

About N,3-dimethylbut-2-enethioamide;ethane

N,3-dimethylbut-2-enethioamide;ethane (PubChem CID 143158413) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is N,3-dimethylbut-2-enethioamide;ethane.

Molecular Properties

Compound NameN,3-dimethylbut-2-enethioamide;ethane
PubChem CID143158413
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC NameN,3-dimethylbut-2-enethioamide;ethane
SMILESCC.CNC(=S)C=C(C)C
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)4-6(8)7-3;1-2/h4H,1-3H3,(H,7,8);1-2H3
InChIKeyOMOJJTLGROTRQA-UHFFFAOYSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethylbut-2-enethioamide;ethane?
The IUPAC name of N,3-dimethylbut-2-enethioamide;ethane (CID 143158413) is N,3-dimethylbut-2-enethioamide;ethane.
What is the SMILES notation for N,3-dimethylbut-2-enethioamide;ethane?
The canonical SMILES for N,3-dimethylbut-2-enethioamide;ethane is CC.CNC(=S)C=C(C)C.
What is the InChIKey of N,3-dimethylbut-2-enethioamide;ethane?
The InChIKey is OMOJJTLGROTRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS.C2H6/c1-5(2)4-6(8)7-3;1-2/h4H,1-3H3,(H,7,8);1-2H3.
What are the key properties of N,3-dimethylbut-2-enethioamide;ethane?
N,3-dimethylbut-2-enethioamide;ethane has a molecular weight of 159.30 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethylbut-2-enethioamide;ethane is sourced from PubChem (CID 143158413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).