ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea

C23H23F3N4O2S — CID 155713022

IUPACethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea
SMILESCC.O=C(NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)NSc1ccccc1
InChIInChI=1S/C21H17F3N4O2S.C2H6/c22-21(23,24)14-10-12-15(13-11-14)25-18-9-5-4-8-17(18)19(29)26-27-20(30)28-31-16-6-2-1-3-7-16;1-2/h1-13,25H,(H,26,29)(H2,27,28,30);1-2H3
InChIKeyVGFMBLJQGGTBJT-UHFFFAOYSA-N
MW476.52 g/mol
LogP6.13
Rot. Bonds5

About ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea

ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea (PubChem CID 155713022) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea.

Molecular Properties

Compound Nameethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea
PubChem CID155713022
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Nameethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea
SMILESCC.O=C(NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)NSc1ccccc1
InChIInChI=1S/C21H17F3N4O2S.C2H6/c22-21(23,24)14-10-12-15(13-11-14)25-18-9-5-4-8-17(18)19(29)26-27-20(30)28-31-16-6-2-1-3-7-16;1-2/h1-13,25H,(H,26,29)(H2,27,28,30);1-2H3
InChIKeyVGFMBLJQGGTBJT-UHFFFAOYSA-N
XLogP6.13
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 155211805
N'-(2-cyano-2-methylpropanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 155224042
methyl-[2-oxo-2-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]ethyl]carbamic acid
CID 166680960
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
ethyl 2,2-dimethyl-3-oxo-3-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]propanoate
CID 155211832
ethane;2-methyl-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]oxolane-2-carbohydrazide
CID 155712990
ethane;formamide;N-(1-hydroxyethyl)-2-[4-(trifluoromethyl)anilino]benzamide
CID 155713070
3-methyl-2-oxo-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]pyrrolidine-3-carbohydrazide
CID 155223984
N'-(4-cyanobutanoyl)-2-[4-(trifluoromethyl)anilino]benzohydrazide
CID 147657405
2-(3-methylanilino)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 21179492
2-oxo-N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazolidine-4-carbohydrazide
CID 155211855
tert-butyl N-methyl-N-[4-oxo-4-[2-[2-[4-(trifluoromethyl)anilino]benzoyl]hydrazinyl]butyl]carbamate
CID 155211826

Frequently Asked Questions

What is the IUPAC name of ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea?
The IUPAC name of ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea (CID 155713022) is ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea.
What is the SMILES notation for ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea?
The canonical SMILES for ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea is CC.O=C(NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)NSc1ccccc1.
What is the InChIKey of ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea?
The InChIKey is VGFMBLJQGGTBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S.C2H6/c22-21(23,24)14-10-12-15(13-11-14)25-18-9-5-4-8-17(18)19(29)26-27-20(30)28-31-16-6-2-1-3-7-16;1-2/h1-13,25H,(H,26,29)(H2,27,28,30);1-2H3.
What are the key properties of ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea?
ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea has a molecular weight of 476.52 g/mol, XLogP of 6.13, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-phenylsulfanyl-3-[[2-[4-(trifluoromethyl)anilino]benzoyl]amino]urea is sourced from PubChem (CID 155713022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).