1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea

C11H11Cl3N2OS — CID 2805624

IUPAC1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1Cl)NC1CCSC1
InChIInChI=1S/C11H11Cl3N2OS/c12-7-1-2-8(10(14)9(7)13)16-11(17)15-6-3-4-18-5-6/h1-2,6H,3-5H2,(H2,15,16,17)
InChIKeyAQWMUPZQKREVMJ-UHFFFAOYSA-N
MW325.65 g/mol
LogP4.27
Rot. Bonds2

About 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea

1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea (PubChem CID 2805624) has the molecular formula C11H11Cl3N2OS and a molecular weight of 325.65 g/mol. Its IUPAC name is 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea.

Molecular Properties

Compound Name1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea
PubChem CID2805624
Molecular FormulaC11H11Cl3N2OS
Molecular Weight325.65 g/mol
Exact Mass323.97
IUPAC Name1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1Cl)NC1CCSC1
InChIInChI=1S/C11H11Cl3N2OS/c12-7-1-2-8(10(14)9(7)13)16-11(17)15-6-3-4-18-5-6/h1-2,6H,3-5H2,(H2,15,16,17)
InChIKeyAQWMUPZQKREVMJ-UHFFFAOYSA-N
XLogP4.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.65
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea?
The IUPAC name of 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea (CID 2805624) is 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea.
What is the SMILES notation for 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea?
The canonical SMILES for 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea is O=C(Nc1ccc(Cl)c(Cl)c1Cl)NC1CCSC1.
What is the InChIKey of 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea?
The InChIKey is AQWMUPZQKREVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2OS/c12-7-1-2-8(10(14)9(7)13)16-11(17)15-6-3-4-18-5-6/h1-2,6H,3-5H2,(H2,15,16,17).
What are the key properties of 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea?
1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea has a molecular weight of 325.65 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-yl)-3-(2,3,4-trichlorophenyl)urea is sourced from PubChem (CID 2805624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).