(E)-N-methylbut-2-enethioamide

C5H9NS — CID 12741391

IUPAC(E)-N-methylbut-2-enethioamide
SMILESC/C=C/C(=S)NC
InChIInChI=1S/C5H9NS/c1-3-4-5(7)6-2/h3-4H,1-2H3,(H,6,7)/b4-3+
InChIKeyWKZZWAURBFBPRY-ONEGZZNKSA-N
MW115.20 g/mol
LogP1.11
Rot. Bonds1

About (E)-N-methylbut-2-enethioamide

(E)-N-methylbut-2-enethioamide (PubChem CID 12741391) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is (E)-N-methylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-N-methylbut-2-enethioamide
PubChem CID12741391
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name(E)-N-methylbut-2-enethioamide
SMILESC/C=C/C(=S)NC
InChIInChI=1S/C5H9NS/c1-3-4-5(7)6-2/h3-4H,1-2H3,(H,6,7)/b4-3+
InChIKeyWKZZWAURBFBPRY-ONEGZZNKSA-N
XLogP1.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.11
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 (E)-N-methylbut-2-enethioamide?
The IUPAC name of (E)-N-methylbut-2-enethioamide (CID 12741391) is (E)-N-methylbut-2-enethioamide.
What is the SMILES notation for (E)-N-methylbut-2-enethioamide?
The canonical SMILES for (E)-N-methylbut-2-enethioamide is C/C=C/C(=S)NC.
What is the InChIKey of (E)-N-methylbut-2-enethioamide?
The InChIKey is WKZZWAURBFBPRY-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H9NS/c1-3-4-5(7)6-2/h3-4H,1-2H3,(H,6,7)/b4-3+.
What are the key properties of (E)-N-methylbut-2-enethioamide?
(E)-N-methylbut-2-enethioamide has a molecular weight of 115.20 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methylbut-2-enethioamide is sourced from PubChem (CID 12741391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).