N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide

C12H12N2OS — CID 169465438

IUPACN-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc(N=C=S)c1
InChIInChI=1S/C12H12N2OS/c1-10(15)13-7-3-5-11-4-2-6-12(8-11)14-9-16/h2-6,8H,7H2,1H3,(H,13,15)
InChIKeyBXUMDXOGNREBCW-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.57
Rot. Bonds4

About N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide

N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide (PubChem CID 169465438) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide
PubChem CID169465438
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC NameN-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc(N=C=S)c1
InChIInChI=1S/C12H12N2OS/c1-10(15)13-7-3-5-11-4-2-6-12(8-11)14-9-16/h2-6,8H,7H2,1H3,(H,13,15)
InChIKeyBXUMDXOGNREBCW-UHFFFAOYSA-N
XLogP2.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-(3-isothiocyanatophenyl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide (CID 169465438) is N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1cccc(N=C=S)c1.
What is the InChIKey of N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide?
The InChIKey is BXUMDXOGNREBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-10(15)13-7-3-5-11-4-2-6-12(8-11)14-9-16/h2-6,8H,7H2,1H3,(H,13,15).
What are the key properties of N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide?
N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide has a molecular weight of 232.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-isothiocyanatophenyl)prop-2-enyl]acetamide is sourced from PubChem (CID 169465438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).