4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide

C16H18N2OS — CID 62969319

IUPAC4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
SMILESCN(CCOc1ccccc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-18(11-12-19-15-5-3-2-4-6-15)14-9-7-13(8-10-14)16(17)20/h2-10H,11-12H2,1H3,(H2,17,20)
InChIKeyVMLOKXYIAUVPFH-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.84
Rot. Bonds6

About 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide

4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide (PubChem CID 62969319) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
PubChem CID62969319
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
SMILESCN(CCOc1ccccc1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H18N2OS/c1-18(11-12-19-15-5-3-2-4-6-15)14-9-7-13(8-10-14)16(17)20/h2-10H,11-12H2,1H3,(H2,17,20)
InChIKeyVMLOKXYIAUVPFH-UHFFFAOYSA-N
XLogP2.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
CID 62970184
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
CID 103179754
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
N-methyl-N-[2-(4-phenylphenoxy)ethyl]aniline
CID 54260690
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563444
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide (CID 62969319) is 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide is CN(CCOc1ccccc1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide?
The InChIKey is VMLOKXYIAUVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-18(11-12-19-15-5-3-2-4-6-15)14-9-7-13(8-10-14)16(17)20/h2-10H,11-12H2,1H3,(H2,17,20).
What are the key properties of 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide?
4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62969319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).