1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea

C14H14F3N3O2S — CID 144837891

IUPAC1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
SMILESCc1cccc(NC(=O)NN)c1SCc1ccc(C(F)(F)F)o1
InChIInChI=1S/C14H14F3N3O2S/c1-8-3-2-4-10(19-13(21)20-18)12(8)23-7-9-5-6-11(22-9)14(15,16)17/h2-6H,7,18H2,1H3,(H2,19,20,21)
InChIKeyJENTYISULLQEFG-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.89
Rot. Bonds4

About 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea

1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea (PubChem CID 144837891) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
PubChem CID144837891
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
SMILESCc1cccc(NC(=O)NN)c1SCc1ccc(C(F)(F)F)o1
InChIInChI=1S/C14H14F3N3O2S/c1-8-3-2-4-10(19-13(21)20-18)12(8)23-7-9-5-6-11(22-9)14(15,16)17/h2-6H,7,18H2,1H3,(H2,19,20,21)
InChIKeyJENTYISULLQEFG-UHFFFAOYSA-N
XLogP3.89
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
The IUPAC name of 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea (CID 144837891) is 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea is Cc1cccc(NC(=O)NN)c1SCc1ccc(C(F)(F)F)o1.
What is the InChIKey of 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
The InChIKey is JENTYISULLQEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-8-3-2-4-10(19-13(21)20-18)12(8)23-7-9-5-6-11(22-9)14(15,16)17/h2-6H,7,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea has a molecular weight of 345.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea is sourced from PubChem (CID 144837891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).