1,3-bis(2-methoxyethyl)-1-methylthiourea

C8H18N2O2S — CID 115587973

IUPAC1,3-bis(2-methoxyethyl)-1-methylthiourea
SMILESCOCCNC(=S)N(C)CCOC
InChIInChI=1S/C8H18N2O2S/c1-10(5-7-12-3)8(13)9-4-6-11-2/h4-7H2,1-3H3,(H,9,13)
InChIKeyZKOVAFGHINSJIY-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.09
Rot. Bonds6

About 1,3-bis(2-methoxyethyl)-1-methylthiourea

1,3-bis(2-methoxyethyl)-1-methylthiourea (PubChem CID 115587973) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1,3-bis(2-methoxyethyl)-1-methylthiourea.

Molecular Properties

Compound Name1,3-bis(2-methoxyethyl)-1-methylthiourea
PubChem CID115587973
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name1,3-bis(2-methoxyethyl)-1-methylthiourea
SMILESCOCCNC(=S)N(C)CCOC
InChIInChI=1S/C8H18N2O2S/c1-10(5-7-12-3)8(13)9-4-6-11-2/h4-7H2,1-3H3,(H,9,13)
InChIKeyZKOVAFGHINSJIY-UHFFFAOYSA-N
XLogP0.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methoxyethyl)-1-methylthiourea?
The IUPAC name of 1,3-bis(2-methoxyethyl)-1-methylthiourea (CID 115587973) is 1,3-bis(2-methoxyethyl)-1-methylthiourea.
What is the SMILES notation for 1,3-bis(2-methoxyethyl)-1-methylthiourea?
The canonical SMILES for 1,3-bis(2-methoxyethyl)-1-methylthiourea is COCCNC(=S)N(C)CCOC.
What is the InChIKey of 1,3-bis(2-methoxyethyl)-1-methylthiourea?
The InChIKey is ZKOVAFGHINSJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-10(5-7-12-3)8(13)9-4-6-11-2/h4-7H2,1-3H3,(H,9,13).
What are the key properties of 1,3-bis(2-methoxyethyl)-1-methylthiourea?
1,3-bis(2-methoxyethyl)-1-methylthiourea has a molecular weight of 206.31 g/mol, XLogP of 0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methoxyethyl)-1-methylthiourea is sourced from PubChem (CID 115587973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).