1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

C15H16FN3O2S — CID 144838468

IUPAC1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)Nc1cc(F)cc(C2CC2)c1SCc1ccco1
InChIInChI=1S/C15H16FN3O2S/c16-10-6-12(9-3-4-9)14(13(7-10)18-15(20)19-17)22-8-11-2-1-5-21-11/h1-2,5-7,9H,3-4,8,17H2,(H2,18,19,20)
InChIKeyQBHGUCNUQALGME-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.58
Rot. Bonds5

About 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea

1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (PubChem CID 144838468) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
PubChem CID144838468
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)Nc1cc(F)cc(C2CC2)c1SCc1ccco1
InChIInChI=1S/C15H16FN3O2S/c16-10-6-12(9-3-4-9)14(13(7-10)18-15(20)19-17)22-8-11-2-1-5-21-11/h1-2,5-7,9H,3-4,8,17H2,(H2,18,19,20)
InChIKeyQBHGUCNUQALGME-UHFFFAOYSA-N
XLogP3.58
TPSA80.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.58
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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Related Compounds

1,3-diamino-1-[3-cyclopropyl-5-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
CID 144837829
1-amino-3-[3-ethyl-4-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
CID 144837857
1,3-Diamino-1-[3-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
CID 144837877
1-Amino-3-[3-methyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
CID 144837891
ethenylhydrazine;2-(furan-2-ylmethylsulfanyl)-N-methyl-3-(trifluoromethyl)aniline
CID 144838082
1,3-Diamino-1-[5-fluoro-2-(furan-2-ylmethylsulfanyl)-3-methylphenyl]-3-methylurea
CID 144838121
1-[3-Ethyl-2-[[5-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144838201
1-Amino-3-[3-cyclopropyl-2-[[4-(trifluoromethyl)furan-2-yl]methylsulfanyl]phenyl]urea
CID 144838517
1-Amino-3-[3-cyclopropyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
CID 144838873
1,3-Diamino-1-[3-ethyl-4-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea
CID 144839036
1-[3-Ethyl-2-[(4-fluorofuran-2-yl)methylsulfanyl]phenyl]-1-methylhydrazine
CID 144837861
1,3-diamino-1-[3-cyclopropyl-4-fluoro-2-[(E)-2-(furan-2-yl)ethenyl]phenyl]urea
CID 144838037

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The IUPAC name of 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea (CID 144838468) is 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is NNC(=O)Nc1cc(F)cc(C2CC2)c1SCc1ccco1.
What is the InChIKey of 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
The InChIKey is QBHGUCNUQALGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c16-10-6-12(9-3-4-9)14(13(7-10)18-15(20)19-17)22-8-11-2-1-5-21-11/h1-2,5-7,9H,3-4,8,17H2,(H2,18,19,20).
What are the key properties of 1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea?
1-amino-3-[3-cyclopropyl-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea has a molecular weight of 321.38 g/mol, XLogP of 3.58, 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-5-fluoro-2-(furan-2-ylmethylsulfanyl)phenyl]urea is sourced from PubChem (CID 144838468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).