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

C13H20N2O2S — CID 2327067

IUPAC1,1-bis(2-methoxyethyl)-3-phenylthiourea
SMILESCOCCN(CCOC)C(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-16-10-8-15(9-11-17-2)13(18)14-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,14,18)
InChIKeyTUKGPHOXEQWTPO-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.98
Rot. Bonds7

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

1,1-bis(2-methoxyethyl)-3-phenylthiourea (PubChem CID 2327067) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1,1-bis(2-methoxyethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1,1-bis(2-methoxyethyl)-3-phenylthiourea
PubChem CID2327067
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1,1-bis(2-methoxyethyl)-3-phenylthiourea
SMILESCOCCN(CCOC)C(=S)Nc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-16-10-8-15(9-11-17-2)13(18)14-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,14,18)
InChIKeyTUKGPHOXEQWTPO-UHFFFAOYSA-N
XLogP1.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methoxyethyl)-3-phenylthiourea?
The IUPAC name of 1,1-bis(2-methoxyethyl)-3-phenylthiourea (CID 2327067) is 1,1-bis(2-methoxyethyl)-3-phenylthiourea.
What is the SMILES notation for 1,1-bis(2-methoxyethyl)-3-phenylthiourea?
The canonical SMILES for 1,1-bis(2-methoxyethyl)-3-phenylthiourea is COCCN(CCOC)C(=S)Nc1ccccc1.
What is the InChIKey of 1,1-bis(2-methoxyethyl)-3-phenylthiourea?
The InChIKey is TUKGPHOXEQWTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-16-10-8-15(9-11-17-2)13(18)14-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,14,18).
What are the key properties of 1,1-bis(2-methoxyethyl)-3-phenylthiourea?
1,1-bis(2-methoxyethyl)-3-phenylthiourea has a molecular weight of 268.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methoxyethyl)-3-phenylthiourea is sourced from PubChem (CID 2327067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).