1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea

C22H21F3N4O2S — CID 173419000

IUPAC1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea
SMILESCCCOc1cc(=NC(=O)NSCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C22H21F3N4O2S/c1-2-11-31-20-13-18(14-26-29(20)19-9-4-3-5-10-19)27-21(30)28-32-15-16-7-6-8-17(12-16)22(23,24)25/h3-10,12-14H,2,11,15H2,1H3,(H,28,30)
InChIKeyIBKILLBKDSBYCD-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.14
Rot. Bonds7

About 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea

1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea (PubChem CID 173419000) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea.

Molecular Properties

Compound Name1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea
PubChem CID173419000
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea
SMILESCCCOc1cc(=NC(=O)NSCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C22H21F3N4O2S/c1-2-11-31-20-13-18(14-26-29(20)19-9-4-3-5-10-19)27-21(30)28-32-15-16-7-6-8-17(12-16)22(23,24)25/h3-10,12-14H,2,11,15H2,1H3,(H,28,30)
InChIKeyIBKILLBKDSBYCD-UHFFFAOYSA-N
XLogP5.14
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea?
The IUPAC name of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea (CID 173419000) is 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea.
What is the SMILES notation for 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea?
The canonical SMILES for 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea is CCCOc1cc(=NC(=O)NSCc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1.
What is the InChIKey of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea?
The InChIKey is IBKILLBKDSBYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-2-11-31-20-13-18(14-26-29(20)19-9-4-3-5-10-19)27-21(30)28-32-15-16-7-6-8-17(12-16)22(23,24)25/h3-10,12-14H,2,11,15H2,1H3,(H,28,30).
What are the key properties of 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea?
1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea has a molecular weight of 462.50 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-6-propoxypyridazin-4-ylidene)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]urea is sourced from PubChem (CID 173419000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).