3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea

C10H22N2OS — CID 115578961

IUPAC3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea
SMILESCCC(CC)N(C)C(=S)NCCOC
InChIInChI=1S/C10H22N2OS/c1-5-9(6-2)12(3)10(14)11-7-8-13-4/h9H,5-8H2,1-4H3,(H,11,14)
InChIKeyJXSJERIDQNOZLF-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.63
Rot. Bonds6

About 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea

3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea (PubChem CID 115578961) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea
PubChem CID115578961
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea
SMILESCCC(CC)N(C)C(=S)NCCOC
InChIInChI=1S/C10H22N2OS/c1-5-9(6-2)12(3)10(14)11-7-8-13-4/h9H,5-8H2,1-4H3,(H,11,14)
InChIKeyJXSJERIDQNOZLF-UHFFFAOYSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1-di(butan-2-yl)-3-(2-methoxyethyl)thiourea
CID 19653498
1-ethyl-3-(2-methoxyethyl)-1-(2-methylbutyl)thiourea
CID 115674479
N-(2-methoxyethyl)-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-pentan-3-ylamino]acetamide
CID 55640369
3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea
CID 115635674
3-(3-methoxypropyl)-1-methyl-1-(2-methylbutyl)thiourea
CID 115620797
1-(dimethylamino)-3-(2-methoxyethyl)thiourea
CID 115570440
1-(1-cyclopropylethyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 115577724
1-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)thiourea
CID 102992241
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
N'-(2-methoxyethyl)ethanedithioamide
CID 12684688
(2S)-2-hydroxy-N-(2-methoxyethyl)butanamide
CID 118219628
3-(2-methoxyethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5176938

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea?
The IUPAC name of 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea (CID 115578961) is 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea.
What is the SMILES notation for 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea?
The canonical SMILES for 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea is CCC(CC)N(C)C(=S)NCCOC.
What is the InChIKey of 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea?
The InChIKey is JXSJERIDQNOZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-5-9(6-2)12(3)10(14)11-7-8-13-4/h9H,5-8H2,1-4H3,(H,11,14).
What are the key properties of 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea?
3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea has a molecular weight of 218.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-methyl-1-pentan-3-ylthiourea is sourced from PubChem (CID 115578961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).