3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea

C22H29ClN2O2S — CID 3765092

IUPAC3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea
SMILESCCOC(CN(CCc1ccccc1)C(=S)Nc1ccc(C)cc1Cl)OCC
InChIInChI=1S/C22H29ClN2O2S/c1-4-26-21(27-5-2)16-25(14-13-18-9-7-6-8-10-18)22(28)24-20-12-11-17(3)15-19(20)23/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,24,28)
InChIKeyCCFONLPWLZNJSD-UHFFFAOYSA-N
MW421.01 g/mol
LogP5.29
Rot. Bonds10

About 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea

3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea (PubChem CID 3765092) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea
PubChem CID3765092
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC Name3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea
SMILESCCOC(CN(CCc1ccccc1)C(=S)Nc1ccc(C)cc1Cl)OCC
InChIInChI=1S/C22H29ClN2O2S/c1-4-26-21(27-5-2)16-25(14-13-18-9-7-6-8-10-18)22(28)24-20-12-11-17(3)15-19(20)23/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,24,28)
InChIKeyCCFONLPWLZNJSD-UHFFFAOYSA-N
XLogP5.29
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.01
LogP ≤ 55.29
H-Bond Donors ≤ 51
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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Related Compounds

1-(2,2-diethoxyethyl)-1,3-bis(2-phenylethyl)thiourea
CID 3780789
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea
CID 5210147
dimethyl 5-[[2,2-diethoxyethyl(2-phenylethyl)carbamoyl]amino]benzene-1,3-dicarboxylate
CID 3379705
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
CID 4687222
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022021
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
3-(4-cyanophenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)urea
CID 3742710
ethyl 2-[[benzyl(2-phenylethyl)carbamothioyl]amino]benzoate
CID 2134494
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
4-[2-(2-aminopropanoylamino)phenyl]-N-(2,2-diethoxyethyl)-N-(2-phenylethyl)butanamide
CID 138114228

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea (CID 3765092) is 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea is CCOC(CN(CCc1ccccc1)C(=S)Nc1ccc(C)cc1Cl)OCC.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea?
The InChIKey is CCFONLPWLZNJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2S/c1-4-26-21(27-5-2)16-25(14-13-18-9-7-6-8-10-18)22(28)24-20-12-11-17(3)15-19(20)23/h6-12,15,21H,4-5,13-14,16H2,1-3H3,(H,24,28).
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea?
3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea has a molecular weight of 421.01 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-(2,2-diethoxyethyl)-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 3765092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).