3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea

C12H13Cl5N2OS — CID 12906047

IUPAC3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
SMILESCCSC(N(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl5N2OS/c1-3-21-10(12(15,16)17)19(2)11(20)18-7-4-5-8(13)9(14)6-7/h4-6,10H,3H2,1-2H3,(H,18,20)
InChIKeyJVJSSAUZOCXWSP-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.91
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea

3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea (PubChem CID 12906047) has the molecular formula C12H13Cl5N2OS and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
PubChem CID12906047
Molecular FormulaC12H13Cl5N2OS
Molecular Weight410.58 g/mol
Exact Mass407.92
IUPAC Name3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
SMILESCCSC(N(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl5N2OS/c1-3-21-10(12(15,16)17)19(2)11(20)18-7-4-5-8(13)9(14)6-7/h4-6,10H,3H2,1-2H3,(H,18,20)
InChIKeyJVJSSAUZOCXWSP-UHFFFAOYSA-N
XLogP5.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)urea
CID 12906052
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
CID 21414077
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
CID 108866426
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea
CID 54418055
3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea
CID 57042782
3-(3,4-dichlorophenyl)-1-(2-hydroxypropyl)-1-propylurea
CID 20788075
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea (CID 12906047) is 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea is CCSC(N(C)C(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea?
The InChIKey is JVJSSAUZOCXWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl5N2OS/c1-3-21-10(12(15,16)17)19(2)11(20)18-7-4-5-8(13)9(14)6-7/h4-6,10H,3H2,1-2H3,(H,18,20).
What are the key properties of 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea?
3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea has a molecular weight of 410.58 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea is sourced from PubChem (CID 12906047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).