4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide

C16H24N2O2S — CID 63712202

IUPAC4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)cc1)CC1CCOCC1
InChIInChI=1S/C16H24N2O2S/c1-18(12-13-6-9-19-10-7-13)8-11-20-15-4-2-14(3-5-15)16(17)21/h2-5,13H,6-12H2,1H3,(H2,17,21)
InChIKeyAOMCKBRDUZRRDP-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.06
Rot. Bonds7

About 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide

4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 63712202) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
PubChem CID63712202
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)cc1)CC1CCOCC1
InChIInChI=1S/C16H24N2O2S/c1-18(12-13-6-9-19-10-7-13)8-11-20-15-4-2-14(3-5-15)16(17)21/h2-5,13H,6-12H2,1H3,(H2,17,21)
InChIKeyAOMCKBRDUZRRDP-UHFFFAOYSA-N
XLogP2.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]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-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide
CID 62381887
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzohydrazide
CID 55215002
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
2-[4-[2-[methyl(oxolan-2-ylmethyl)amino]ethoxy]phenyl]ethanethioamide
CID 61432522
4-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzoic acid
CID 63630897
4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
CID 63557243
4-[2-[methyl(oxan-3-ylmethyl)amino]ethoxy]aniline
CID 63726412

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide (CID 63712202) is 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1ccc(C(N)=S)cc1)CC1CCOCC1.
What is the InChIKey of 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is AOMCKBRDUZRRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-18(12-13-6-9-19-10-7-13)8-11-20-15-4-2-14(3-5-15)16(17)21/h2-5,13H,6-12H2,1H3,(H2,17,21).
What are the key properties of 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide?
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63712202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).