2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

C16H26N2O2S — CID 106788809

IUPAC2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCOCCN(Cc1ccc(C(N)=S)c(OC)c1)CC(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(2)10-18(7-8-19-3)11-13-5-6-14(16(17)21)15(9-13)20-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H2,17,21)
InChIKeyJDMLHLHTYHBRBY-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.43
Rot. Bonds9

About 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (PubChem CID 106788809) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
PubChem CID106788809
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCOCCN(Cc1ccc(C(N)=S)c(OC)c1)CC(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(2)10-18(7-8-19-3)11-13-5-6-14(16(17)21)15(9-13)20-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H2,17,21)
InChIKeyJDMLHLHTYHBRBY-UHFFFAOYSA-N
XLogP2.43
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
N-[[3-(aminomethyl)-4-methoxyphenyl]methyl]-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 65338850
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-2-methylaniline
CID 54985891
4-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106790577
2-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenol
CID 82982520
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
2-bromo-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenol
CID 82981827
4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93160858
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (CID 106788809) is 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is COCCN(Cc1ccc(C(N)=S)c(OC)c1)CC(C)C.
What is the InChIKey of 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The InChIKey is JDMLHLHTYHBRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(2)10-18(7-8-19-3)11-13-5-6-14(16(17)21)15(9-13)20-4/h5-6,9,12H,7-8,10-11H2,1-4H3,(H2,17,21).
What are the key properties of 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide has a molecular weight of 310.46 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 106788809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).