1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea

C12H13F2N5O2S — CID 144838866

IUPAC1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)F)c1SCc1ncco1
InChIInChI=1S/C12H13F2N5O2S/c13-11(14)7-2-1-3-8(19(16)12(20)18-15)10(7)22-6-9-17-4-5-21-9/h1-5,11H,6,15-16H2,(H,18,20)
InChIKeySZQNGYJUWNNXAF-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.17
Rot. Bonds5

About 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea

1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea (PubChem CID 144838866) has the molecular formula C12H13F2N5O2S and a molecular weight of 329.33 g/mol. Its IUPAC name is 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
PubChem CID144838866
Molecular FormulaC12H13F2N5O2S
Molecular Weight329.33 g/mol
Exact Mass329.08
IUPAC Name1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
SMILESNNC(=O)N(N)c1cccc(C(F)F)c1SCc1ncco1
InChIInChI=1S/C12H13F2N5O2S/c13-11(14)7-2-1-3-8(19(16)12(20)18-15)10(7)22-6-9-17-4-5-21-9/h1-5,11H,6,15-16H2,(H,18,20)
InChIKeySZQNGYJUWNNXAF-UHFFFAOYSA-N
XLogP2.17
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.17
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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Related Compounds

1,3-Diamino-1-[3-chloro-6-fluoro-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea
CID 144838491
1-Amino-3-[2-(1,3-oxazol-2-ylmethylsulfanyl)-3-(trifluoromethyl)phenyl]urea
CID 144838811
1,3-Diamino-1-[2-[(5-chloro-1,3-oxazol-2-yl)methylsulfanyl]-3-cyclopropylphenyl]urea
CID 144837882
3-ethyl-N-methyl-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]aniline;formohydrazide
CID 144838067

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
The IUPAC name of 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea (CID 144838866) is 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
The canonical SMILES for 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea is NNC(=O)N(N)c1cccc(C(F)F)c1SCc1ncco1.
What is the InChIKey of 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
The InChIKey is SZQNGYJUWNNXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O2S/c13-11(14)7-2-1-3-8(19(16)12(20)18-15)10(7)22-6-9-17-4-5-21-9/h1-5,11H,6,15-16H2,(H,18,20).
What are the key properties of 1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea?
1,3-diamino-1-[3-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea has a molecular weight of 329.33 g/mol, XLogP of 2.17, 5 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-(difluoromethyl)-2-(1,3-oxazol-2-ylmethylsulfanyl)phenyl]urea is sourced from PubChem (CID 144838866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).