3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea

C11H14Cl2N2OS2 — CID 54418055

IUPAC3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea
SMILESCCCSSN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2OS2/c1-3-6-17-18-15(2)11(16)14-8-4-5-9(12)10(13)7-8/h4-5,7H,3,6H2,1-2H3,(H,14,16)
InChIKeyVYVGTWIRWNIILM-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.16
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea

3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea (PubChem CID 54418055) has the molecular formula C11H14Cl2N2OS2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea
PubChem CID54418055
Molecular FormulaC11H14Cl2N2OS2
Molecular Weight325.29 g/mol
Exact Mass323.99
IUPAC Name3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea
SMILESCCCSSN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2OS2/c1-3-6-17-18-15(2)11(16)14-8-4-5-9(12)10(13)7-8/h4-5,7H,3,6H2,1-2H3,(H,14,16)
InChIKeyVYVGTWIRWNIILM-UHFFFAOYSA-N
XLogP5.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
CID 21414077
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
CID 21414071
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
3-(3,4-dichlorophenyl)-1-(2-hydroxypropyl)-1-propylurea
CID 20788075
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
1-tert-butyl-3-(3,4-dichlorophenyl)-1-ethylurea
CID 108866426
3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
CID 12906047
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
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-(propyldisulfanyl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea (CID 54418055) is 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea is CCCSSN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea?
The InChIKey is VYVGTWIRWNIILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2OS2/c1-3-6-17-18-15(2)11(16)14-8-4-5-9(12)10(13)7-8/h4-5,7H,3,6H2,1-2H3,(H,14,16).
What are the key properties of 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea?
3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea has a molecular weight of 325.29 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea is sourced from PubChem (CID 54418055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).