(E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide

C9H16N2OS — CID 13010910

IUPAC(E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide
SMILESCNC(=S)/C(C(C)=O)=C(\C)N(C)C
InChIInChI=1S/C9H16N2OS/c1-6(11(4)5)8(7(2)12)9(13)10-3/h1-5H3,(H,10,13)/b8-6+
InChIKeyHSGMKRVCLNRMEZ-SOFGYWHQSA-N
MW200.31 g/mol
LogP0.96
Rot. Bonds3

About (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide

(E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide (PubChem CID 13010910) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide
PubChem CID13010910
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name(E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide
SMILESCNC(=S)/C(C(C)=O)=C(\C)N(C)C
InChIInChI=1S/C9H16N2OS/c1-6(11(4)5)8(7(2)12)9(13)10-3/h1-5H3,(H,10,13)/b8-6+
InChIKeyHSGMKRVCLNRMEZ-SOFGYWHQSA-N
XLogP0.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide?
The IUPAC name of (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide (CID 13010910) is (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide.
What is the SMILES notation for (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide?
The canonical SMILES for (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide is CNC(=S)/C(C(C)=O)=C(\C)N(C)C.
What is the InChIKey of (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide?
The InChIKey is HSGMKRVCLNRMEZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-6(11(4)5)8(7(2)12)9(13)10-3/h1-5H3,(H,10,13)/b8-6+.
What are the key properties of (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide?
(E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide has a molecular weight of 200.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-3-(dimethylamino)-N-methylbut-2-enethioamide is sourced from PubChem (CID 13010910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).