4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide

C15H24N2O3S — CID 106788772

IUPAC4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOCCN(CCOC)Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C15H24N2O3S/c1-18-8-6-17(7-9-19-2)11-12-4-5-13(15(16)21)14(10-12)20-3/h4-5,10H,6-9,11H2,1-3H3,(H2,16,21)
InChIKeyZKAONCNCKVMNBL-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.42
Rot. Bonds10

About 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide

4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788772) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788772
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
SMILESCOCCN(CCOC)Cc1ccc(C(N)=S)c(OC)c1
InChIInChI=1S/C15H24N2O3S/c1-18-8-6-17(7-9-19-2)11-12-4-5-13(15(16)21)14(10-12)20-3/h4-5,10H,6-9,11H2,1-3H3,(H2,16,21)
InChIKeyZKAONCNCKVMNBL-UHFFFAOYSA-N
XLogP1.42
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 106788809
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
5-[[2-ethoxyethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65343894
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788790

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide (CID 106788772) is 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide is COCCN(CCOC)Cc1ccc(C(N)=S)c(OC)c1.
What is the InChIKey of 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is ZKAONCNCKVMNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-18-8-6-17(7-9-19-2)11-12-4-5-13(15(16)21)14(10-12)20-3/h4-5,10H,6-9,11H2,1-3H3,(H2,16,21).
What are the key properties of 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide?
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 312.44 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).