3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea

C9H8Cl4N2OS — CID 21449176

IUPAC3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea
SMILESCN(SC(Cl)(Cl)Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl4N2OS/c1-15(17-9(11,12)13)8(16)14-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,14,16)
InChIKeyYAZGTZGQWRKXED-UHFFFAOYSA-N
MW334.06 g/mol
LogP4.78
Rot. Bonds2

About 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea

3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea (PubChem CID 21449176) has the molecular formula C9H8Cl4N2OS and a molecular weight of 334.06 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea
PubChem CID21449176
Molecular FormulaC9H8Cl4N2OS
Molecular Weight334.06 g/mol
Exact Mass331.91
IUPAC Name3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea
SMILESCN(SC(Cl)(Cl)Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl4N2OS/c1-15(17-9(11,12)13)8(16)14-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,14,16)
InChIKeyYAZGTZGQWRKXED-UHFFFAOYSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.06
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-ethyl-1-[(2R)-2-hydroxypropyl]urea
CID 94777007
3-(4-chlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 21430064
tris(3-(4-chlorophenyl)-1,1-dimethylurea);bis(3-(4-chlorophenyl)-1-methoxy-1-methylurea)
CID 173361300
3-(4-chlorophenyl)-1-(4-hydroxyphenyl)-1-methylurea
CID 28740219
3-(4-chloro-2-deuteriophenyl)-1,1-dimethylurea
CID 10536010
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
CID 70628817
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
3-(4-chlorophenyl)-1-[(1R,2S)-2-hydroxycyclohexyl]-1-methylurea
CID 95706051
3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
CID 62983110
3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
CID 3723720
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea (CID 21449176) is 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea is CN(SC(Cl)(Cl)Cl)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea?
The InChIKey is YAZGTZGQWRKXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl4N2OS/c1-15(17-9(11,12)13)8(16)14-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,14,16).
What are the key properties of 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea?
3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea has a molecular weight of 334.06 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-1-(trichloromethylsulfanyl)urea is sourced from PubChem (CID 21449176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).