1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea

C11H11ClFN5O2S — CID 144838491

IUPAC1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)N(N)c1c(F)ccc(Cl)c1SCc1ncco1
InChIInChI=1S/C11H11ClFN5O2S/c12-6-1-2-7(13)9(18(15)11(19)17-14)10(6)21-5-8-16-3-4-20-8/h1-4H,5,14-15H2,(H,17,19)
InChIKeyBHFIIWWHTUOOHC-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.02
Rot. Bonds4

About 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea

1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea (PubChem CID 144838491) has the molecular formula C11H11ClFN5O2S and a molecular weight of 331.76 g/mol. Its IUPAC name is 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
PubChem CID144838491
Molecular FormulaC11H11ClFN5O2S
Molecular Weight331.76 g/mol
Exact Mass331.03
IUPAC Name1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)N(N)c1c(F)ccc(Cl)c1SCc1ncco1
InChIInChI=1S/C11H11ClFN5O2S/c12-6-1-2-7(13)9(18(15)11(19)17-14)10(6)21-5-8-16-3-4-20-8/h1-4H,5,14-15H2,(H,17,19)
InChIKeyBHFIIWWHTUOOHC-UHFFFAOYSA-N
XLogP2.02
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea (CID 144838491) is 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea is NNC(=O)N(N)c1c(F)ccc(Cl)c1SCc1ncco1.
What is the InChIKey of 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
The InChIKey is BHFIIWWHTUOOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN5O2S/c12-6-1-2-7(13)9(18(15)11(19)17-14)10(6)21-5-8-16-3-4-20-8/h1-4H,5,14-15H2,(H,17,19).
What are the key properties of 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea has a molecular weight of 331.76 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea is sourced from PubChem (CID 144838491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).