1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea

C12H18N2O2S — CID 883240

IUPAC1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea
SMILESCOC(CNC(=S)Nc1cccc(C)c1)OC
InChIInChI=1S/C12H18N2O2S/c1-9-5-4-6-10(7-9)14-12(17)13-8-11(15-2)16-3/h4-7,11H,8H2,1-3H3,(H2,13,14,17)
InChIKeyWTGUARZEFAUYEV-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.90
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea

1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea (PubChem CID 883240) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea
PubChem CID883240
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea
SMILESCOC(CNC(=S)Nc1cccc(C)c1)OC
InChIInChI=1S/C12H18N2O2S/c1-9-5-4-6-10(7-9)14-12(17)13-8-11(15-2)16-3/h4-7,11H,8H2,1-3H3,(H2,13,14,17)
InChIKeyWTGUARZEFAUYEV-UHFFFAOYSA-N
XLogP1.90
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea (CID 883240) is 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea is COC(CNC(=S)Nc1cccc(C)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea?
The InChIKey is WTGUARZEFAUYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-5-4-6-10(7-9)14-12(17)13-8-11(15-2)16-3/h4-7,11H,8H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea?
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea has a molecular weight of 254.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 883240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).