1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea

C15H24N2O2S — CID 4844611

IUPAC1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
SMILESCCOC(CNC(=S)Nc1cccc(C)c1C)OCC
InChIInChI=1S/C15H24N2O2S/c1-5-18-14(19-6-2)10-16-15(20)17-13-9-7-8-11(3)12(13)4/h7-9,14H,5-6,10H2,1-4H3,(H2,16,17,20)
InChIKeyLCVLYVCSUOPHLE-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.99
Rot. Bonds7

About 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea

1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea (PubChem CID 4844611) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
PubChem CID4844611
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
SMILESCCOC(CNC(=S)Nc1cccc(C)c1C)OCC
InChIInChI=1S/C15H24N2O2S/c1-5-18-14(19-6-2)10-16-15(20)17-13-9-7-8-11(3)12(13)4/h7-9,14H,5-6,10H2,1-4H3,(H2,16,17,20)
InChIKeyLCVLYVCSUOPHLE-UHFFFAOYSA-N
XLogP2.99
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.99
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'}

Analyze 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 8656397
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
[(1S)-1-(2-chlorophenyl)-2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8658749
1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 10684411
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
CID 8017305
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
1-(2,3-dimethylphenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8683632

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea (CID 4844611) is 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea is CCOC(CNC(=S)Nc1cccc(C)c1C)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is LCVLYVCSUOPHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-18-14(19-6-2)10-16-15(20)17-13-9-7-8-11(3)12(13)4/h7-9,14H,5-6,10H2,1-4H3,(H2,16,17,20).
What are the key properties of 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea?
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 296.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 4844611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).