1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea

C15H10F3N3O2S — CID 87435948

IUPAC1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea
SMILESO=C(NSc1ccc(C(F)(F)F)cc1)Nc1noc2ccccc12
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)9-5-7-10(8-6-9)24-21-14(22)19-13-11-3-1-2-4-12(11)23-20-13/h1-8H,(H2,19,20,21,22)
InChIKeyMOWFXEZWUZSJMC-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.68
Rot. Bonds3

About 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea

1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea (PubChem CID 87435948) has the molecular formula C15H10F3N3O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea
PubChem CID87435948
Molecular FormulaC15H10F3N3O2S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Name1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea
SMILESO=C(NSc1ccc(C(F)(F)F)cc1)Nc1noc2ccccc12
InChIInChI=1S/C15H10F3N3O2S/c16-15(17,18)9-5-7-10(8-6-9)24-21-14(22)19-13-11-3-1-2-4-12(11)23-20-13/h1-8H,(H2,19,20,21,22)
InChIKeyMOWFXEZWUZSJMC-UHFFFAOYSA-N
XLogP4.68
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,2-benzoxazol-3-yl)-3-(4-ethoxyphenyl)sulfanylurea
CID 87436055
1-(1,2-benzoxazol-3-yl)-3-(3-chloro-4-methylphenyl)sulfanylurea
CID 87435591
1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea
CID 87435497
N-(1,2-benzoxazol-3-yl)thiophene-2-carboxamide
CID 11989434
1-[[3-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]sulfanylurea
CID 167215326
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982857
naphthalen-2-yl N-(1,2-benzoxazol-3-yl)carbamate
CID 67410130
N-(1,2-benzoxazol-3-yl)piperazine-1-carboxamide
CID 68724237
2-(1,2-benzoxazol-3-ylamino)-2,3-dimethylbutanamide
CID 112738273
N-(5-bromo-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzamide
CID 178063578
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea (CID 87435948) is 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea is O=C(NSc1ccc(C(F)(F)F)cc1)Nc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
The InChIKey is MOWFXEZWUZSJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S/c16-15(17,18)9-5-7-10(8-6-9)24-21-14(22)19-13-11-3-1-2-4-12(11)23-20-13/h1-8H,(H2,19,20,21,22).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea?
1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea has a molecular weight of 353.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-3-[4-(trifluoromethyl)phenyl]sulfanylurea is sourced from PubChem (CID 87435948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).