1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea

C15H11Cl4N3O2S — CID 134102372

IUPAC1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl4N3O2S/c16-8-1-3-10(4-2-8)25-7-13(23)21-22-15(24)20-14-11(18)5-9(17)6-12(14)19/h1-6H,7H2,(H,21,23)(H2,20,22,24)
InChIKeyAUDYSAFBSZDIHC-UHFFFAOYSA-N
MW439.15 g/mol
LogP5.25
Rot. Bonds4

About 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea

1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea (PubChem CID 134102372) has the molecular formula C15H11Cl4N3O2S and a molecular weight of 439.15 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea
PubChem CID134102372
Molecular FormulaC15H11Cl4N3O2S
Molecular Weight439.15 g/mol
Exact Mass436.93
IUPAC Name1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl4N3O2S/c16-8-1-3-10(4-2-8)25-7-13(23)21-22-15(24)20-14-11(18)5-9(17)6-12(14)19/h1-6H,7H2,(H,21,23)(H2,20,22,24)
InChIKeyAUDYSAFBSZDIHC-UHFFFAOYSA-N
XLogP5.25
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.15
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(3,5-dichloro-4-hydroxyphenyl)acetamide
CID 1026425
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3936827
2-(2-hydroxyphenyl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 62000709
2-(4-chlorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 735121
2-(3-methylphenyl)sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 60594383
N-(5-amino-2-fluorophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 29283740
N-(4-chlorophenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4560101
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-hydroxybenzohydrazide
CID 35515360
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-ethyl-5-methylthiophene-2-carbohydrazide
CID 26854197
2-(4-bromophenyl)sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 2227981
N-(2-chloro-4-iodophenyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 2294415
1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 60609405

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea?
The IUPAC name of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea (CID 134102372) is 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea?
The canonical SMILES for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea is O=C(CSc1ccc(Cl)cc1)NNC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea?
The InChIKey is AUDYSAFBSZDIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4N3O2S/c16-8-1-3-10(4-2-8)25-7-13(23)21-22-15(24)20-14-11(18)5-9(17)6-12(14)19/h1-6H,7H2,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea?
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea has a molecular weight of 439.15 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-(2,4,6-trichlorophenyl)urea is sourced from PubChem (CID 134102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).