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

C7H12N2OS — CID 13010884

IUPAC(E)-2-acetyl-3-amino-N-methylbut-2-enethioamide
SMILESCNC(=S)/C(C(C)=O)=C(\C)N
InChIInChI=1S/C7H12N2OS/c1-4(8)6(5(2)10)7(11)9-3/h8H2,1-3H3,(H,9,11)/b6-4+
InChIKeyFMQMOGNHIOZPCT-GQCTYLIASA-N
MW172.25 g/mol
LogP0.35
Rot. Bonds2

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

(E)-2-acetyl-3-amino-N-methylbut-2-enethioamide (PubChem CID 13010884) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-2-acetyl-3-amino-N-methylbut-2-enethioamide
PubChem CID13010884
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name(E)-2-acetyl-3-amino-N-methylbut-2-enethioamide
SMILESCNC(=S)/C(C(C)=O)=C(\C)N
InChIInChI=1S/C7H12N2OS/c1-4(8)6(5(2)10)7(11)9-3/h8H2,1-3H3,(H,9,11)/b6-4+
InChIKeyFMQMOGNHIOZPCT-GQCTYLIASA-N
XLogP0.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
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-amino-N-methylbut-2-enethioamide?
The IUPAC name of (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide (CID 13010884) is (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide.
What is the SMILES notation for (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide?
The canonical SMILES for (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide is CNC(=S)/C(C(C)=O)=C(\C)N.
What is the InChIKey of (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide?
The InChIKey is FMQMOGNHIOZPCT-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12N2OS/c1-4(8)6(5(2)10)7(11)9-3/h8H2,1-3H3,(H,9,11)/b6-4+.
What are the key properties of (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide?
(E)-2-acetyl-3-amino-N-methylbut-2-enethioamide has a molecular weight of 172.25 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-3-amino-N-methylbut-2-enethioamide is sourced from PubChem (CID 13010884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).