(Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide

C12H14N2OS — CID 13010877

IUPAC(Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide
SMILESCC(=O)/C(C(=S)Nc1ccccc1)=C(\C)N
InChIInChI=1S/C12H14N2OS/c1-8(13)11(9(2)15)12(16)14-10-6-4-3-5-7-10/h3-7H,13H2,1-2H3,(H,14,16)/b11-8-
InChIKeyJXGDCBKVPCHJIX-FLIBITNWSA-N
MW234.32 g/mol
LogP2.25
Rot. Bonds3

About (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide

(Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide (PubChem CID 13010877) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide.

Molecular Properties

Compound Name(Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide
PubChem CID13010877
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide
SMILESCC(=O)/C(C(=S)Nc1ccccc1)=C(\C)N
InChIInChI=1S/C12H14N2OS/c1-8(13)11(9(2)15)12(16)14-10-6-4-3-5-7-10/h3-7H,13H2,1-2H3,(H,14,16)/b11-8-
InChIKeyJXGDCBKVPCHJIX-FLIBITNWSA-N
XLogP2.25
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.25
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'}

Analyze (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide?
The IUPAC name of (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide (CID 13010877) is (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide.
What is the SMILES notation for (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide?
The canonical SMILES for (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide is CC(=O)/C(C(=S)Nc1ccccc1)=C(\C)N.
What is the InChIKey of (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide?
The InChIKey is JXGDCBKVPCHJIX-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8(13)11(9(2)15)12(16)14-10-6-4-3-5-7-10/h3-7H,13H2,1-2H3,(H,14,16)/b11-8-.
What are the key properties of (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide?
(Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide has a molecular weight of 234.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetyl-3-amino-N-phenylbut-2-enethioamide is sourced from PubChem (CID 13010877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).