5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide

C15H24N2O2S — CID 65343894

IUPAC5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCOCCN(CC)Cc1ccc(OC)c(C(N)=S)c1
InChIInChI=1S/C15H24N2O2S/c1-4-17(8-9-19-5-2)11-12-6-7-14(18-3)13(10-12)15(16)20/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,16,20)
InChIKeyVSHAFLJJIJQKHW-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.19
Rot. Bonds9

About 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide

5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 65343894) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID65343894
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCCOCCN(CC)Cc1ccc(OC)c(C(N)=S)c1
InChIInChI=1S/C15H24N2O2S/c1-4-17(8-9-19-5-2)11-12-6-7-14(18-3)13(10-12)15(16)20/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,16,20)
InChIKeyVSHAFLJJIJQKHW-UHFFFAOYSA-N
XLogP2.19
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.19
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'}

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Related Compounds

[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]boronic acid
CID 63692817
3-[5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 63691204
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675
2-methoxy-5-[[methyl(3-methylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339734
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-methoxybenzenecarbothioamide
CID 103189034
5-[[cyclopentyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339590
2-chloro-5-[[2-ethoxyethyl(ethyl)amino]methyl]aniline
CID 63697878
5-[[ethyl(propyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 114012052
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894

Frequently Asked Questions

What is the IUPAC name of 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide (CID 65343894) is 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide is CCOCCN(CC)Cc1ccc(OC)c(C(N)=S)c1.
What is the InChIKey of 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is VSHAFLJJIJQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-4-17(8-9-19-5-2)11-12-6-7-14(18-3)13(10-12)15(16)20/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,16,20).
What are the key properties of 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 296.44 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 65343894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).