1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea

C16H16Cl2N2OS — CID 3753198

IUPAC1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c1-2-21-15-6-4-3-5-11(15)10-19-16(22)20-14-8-12(17)7-13(18)9-14/h3-9H,2,10H2,1H3,(H2,19,20,22)
InChIKeyWUOUEMKITOQGLH-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.88
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea

1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea (PubChem CID 3753198) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
PubChem CID3753198
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1CNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c1-2-21-15-6-4-3-5-11(15)10-19-16(22)20-14-8-12(17)7-13(18)9-14/h3-9H,2,10H2,1H3,(H2,19,20,22)
InChIKeyWUOUEMKITOQGLH-UHFFFAOYSA-N
XLogP4.88
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 100634270
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
methyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]benzoate
CID 100634431
1-(2,4-dimethylphenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 94494107
1-[(2-ethoxyphenyl)methyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100634916
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
4-chloro-N-[(2-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 94472484
ethyl 3-[(2-ethoxyphenyl)methylcarbamothioylamino]-4-methylbenzoate
CID 100634499
4-chloro-N-[(2-ethoxyphenyl)methyl]aniline
CID 900682
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea (CID 3753198) is 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea is CCOc1ccccc1CNC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
The InChIKey is WUOUEMKITOQGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c1-2-21-15-6-4-3-5-11(15)10-19-16(22)20-14-8-12(17)7-13(18)9-14/h3-9H,2,10H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea?
1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea has a molecular weight of 355.29 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3753198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).