3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea

C11H14Cl2N2OS — CID 21414077

IUPAC3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
SMILESCCCSN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2OS/c1-3-6-17-15(2)11(16)14-8-4-5-9(12)10(13)7-8/h4-5,7H,3,6H2,1-2H3,(H,14,16)
InChIKeyPQORFRJFBPYIHN-UHFFFAOYSA-N
MW293.22 g/mol
LogP4.52
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea

3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea (PubChem CID 21414077) has the molecular formula C11H14Cl2N2OS and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
PubChem CID21414077
Molecular FormulaC11H14Cl2N2OS
Molecular Weight293.22 g/mol
Exact Mass292.02
IUPAC Name3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
SMILESCCCSN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H14Cl2N2OS/c1-3-6-17-15(2)11(16)14-8-4-5-9(12)10(13)7-8/h4-5,7H,3,6H2,1-2H3,(H,14,16)
InChIKeyPQORFRJFBPYIHN-UHFFFAOYSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea
CID 54418055
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-propylsulfanylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea (CID 21414077) is 3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea is CCCSN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea?
The InChIKey is PQORFRJFBPYIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2OS/c1-3-6-17-15(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-propylsulfanylurea?
3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea has a molecular weight of 293.22 g/mol, XLogP of 4.52, 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-propylsulfanylurea is sourced from PubChem (CID 21414077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).