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

C10H12Cl2N2OS — CID 21414071

IUPAC3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
SMILESCSCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12Cl2N2OS/c1-14(6-16-2)10(15)13-7-3-4-8(11)9(12)5-7/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyAUXHLXHAANEMMD-UHFFFAOYSA-N
MW279.19 g/mol
LogP3.78
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea (PubChem CID 21414071) has the molecular formula C10H12Cl2N2OS and a molecular weight of 279.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
PubChem CID21414071
Molecular FormulaC10H12Cl2N2OS
Molecular Weight279.19 g/mol
Exact Mass278.00
IUPAC Name3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea
SMILESCSCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12Cl2N2OS/c1-14(6-16-2)10(15)13-7-3-4-8(11)9(12)5-7/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyAUXHLXHAANEMMD-UHFFFAOYSA-N
XLogP3.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methylpropyl)urea
CID 47278262
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
3-(3,4-dichlorophenyl)-1-methyl-1-propylsulfanylurea
CID 21414077
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-(3,4-dichlorophenyl)-1-methyl-1-(propyldisulfanyl)urea
CID 54418055
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
2-[(3,4-dichlorophenyl)carbamoyl-methylamino]-N-(4-methylphenyl)acetamide
CID 27869715
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 54991673
3-(3,4-dichlorophenyl)-1-[(2-fluorophenyl)methyl]-1-methylurea
CID 24528585

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea (CID 21414071) is 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea is CSCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea?
The InChIKey is AUXHLXHAANEMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2OS/c1-14(6-16-2)10(15)13-7-3-4-8(11)9(12)5-7/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of 3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea?
3-(3,4-dichlorophenyl)-1-methyl-1-(methylsulfanylmethyl)urea has a molecular weight of 279.19 g/mol, XLogP of 3.78, 3 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-(methylsulfanylmethyl)urea is sourced from PubChem (CID 21414071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).