N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine

C12H13NO2S — CID 175442655

IUPACN-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine
SMILESO=S1(=O)C=CC=C1CNCc1ccccc1
InChIInChI=1S/C12H13NO2S/c14-16(15)8-4-7-12(16)10-13-9-11-5-2-1-3-6-11/h1-8,13H,9-10H2
InChIKeyLDFFFFIYWBQOIL-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.60
Rot. Bonds4

About N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine

N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine (PubChem CID 175442655) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine
PubChem CID175442655
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameN-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine
SMILESO=S1(=O)C=CC=C1CNCc1ccccc1
InChIInChI=1S/C12H13NO2S/c14-16(15)8-4-7-12(16)10-13-9-11-5-2-1-3-6-11/h1-8,13H,9-10H2
InChIKeyLDFFFFIYWBQOIL-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine 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 N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine (CID 175442655) is N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine is O=S1(=O)C=CC=C1CNCc1ccccc1.
What is the InChIKey of N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine?
The InChIKey is LDFFFFIYWBQOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-16(15)8-4-7-12(16)10-13-9-11-5-2-1-3-6-11/h1-8,13H,9-10H2.
What are the key properties of N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine?
N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine has a molecular weight of 235.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiophen-2-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 175442655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).