1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea

C16H16F3N3O2S — CID 144838517

IUPAC1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
SMILESNNC(=O)Nc1cccc(C2CC2)c1SCc1cc(C(F)(F)F)co1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)10-6-11(24-7-10)8-25-14-12(9-4-5-9)2-1-3-13(14)21-15(23)22-20/h1-3,6-7,9H,4-5,8,20H2,(H2,21,22,23)
InChIKeySRMJVEBJILJLHJ-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.46
Rot. Bonds5

About 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea

1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea (PubChem CID 144838517) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
PubChem CID144838517
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
SMILESNNC(=O)Nc1cccc(C2CC2)c1SCc1cc(C(F)(F)F)co1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)10-6-11(24-7-10)8-25-14-12(9-4-5-9)2-1-3-13(14)21-15(23)22-20/h1-3,6-7,9H,4-5,8,20H2,(H2,21,22,23)
InChIKeySRMJVEBJILJLHJ-UHFFFAOYSA-N
XLogP4.46
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
The IUPAC name of 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea (CID 144838517) is 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
The canonical SMILES for 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea is NNC(=O)Nc1cccc(C2CC2)c1SCc1cc(C(F)(F)F)co1.
What is the InChIKey of 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
The InChIKey is SRMJVEBJILJLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)10-6-11(24-7-10)8-25-14-12(9-4-5-9)2-1-3-13(14)21-15(23)22-20/h1-3,6-7,9H,4-5,8,20H2,(H2,21,22,23).
What are the key properties of 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea?
1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea has a molecular weight of 371.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea is sourced from PubChem (CID 144838517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).