3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide

C15H24N2O2S — CID 103179752

IUPAC3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
SMILESCOCCCOCCN(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2O2S/c1-17(7-10-19-9-4-8-18-2)12-13-5-3-6-14(11-13)15(16)20/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,16,20)
InChIKeyGNWVCSVHRMYYBC-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.81
Rot. Bonds10

About 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide

3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide (PubChem CID 103179752) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
PubChem CID103179752
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
SMILESCOCCCOCCN(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2O2S/c1-17(7-10-19-9-4-8-18-2)12-13-5-3-6-14(11-13)15(16)20/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,16,20)
InChIKeyGNWVCSVHRMYYBC-UHFFFAOYSA-N
XLogP1.81
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]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

3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420
3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide
CID 54999621
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]aniline
CID 104563895
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
CID 103179754
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624002

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide (CID 103179752) is 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide is COCCCOCCN(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide?
The InChIKey is GNWVCSVHRMYYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-17(7-10-19-9-4-8-18-2)12-13-5-3-6-14(11-13)15(16)20/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,16,20).
What are the key properties of 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide?
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide has a molecular weight of 296.44 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 103179752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).