N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide

C12H16N2S — CID 20745750

IUPACN-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide
SMILESC/C(=N\C(=S)c1ccccc1C)N(C)C
InChIInChI=1S/C12H16N2S/c1-9-7-5-6-8-11(9)12(15)13-10(2)14(3)4/h5-8H,1-4H3/b13-10+
InChIKeyOZKVBMKTPHUVIY-JLHYYAGUSA-N
MW220.34 g/mol
LogP2.65
Rot. Bonds1

About N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide

N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide (PubChem CID 20745750) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide
PubChem CID20745750
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide
SMILESC/C(=N\C(=S)c1ccccc1C)N(C)C
InChIInChI=1S/C12H16N2S/c1-9-7-5-6-8-11(9)12(15)13-10(2)14(3)4/h5-8H,1-4H3/b13-10+
InChIKeyOZKVBMKTPHUVIY-JLHYYAGUSA-N
XLogP2.65
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide 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-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide?
The IUPAC name of N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide (CID 20745750) is N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide.
What is the SMILES notation for N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide?
The canonical SMILES for N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide is C/C(=N\C(=S)c1ccccc1C)N(C)C.
What is the InChIKey of N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide?
The InChIKey is OZKVBMKTPHUVIY-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9-7-5-6-8-11(9)12(15)13-10(2)14(3)4/h5-8H,1-4H3/b13-10+.
What are the key properties of N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide?
N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)ethylidene]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 20745750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).