1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea

C17H14F3N3O2S — CID 134100741

IUPAC1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCSc1nc2ccccc2o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)11-5-7-12(8-6-11)22-15(24)21-9-10-26-16-23-13-3-1-2-4-14(13)25-16/h1-8H,9-10H2,(H2,21,22,24)
InChIKeyNLGYRPQDNBQBSY-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.76
Rot. Bonds5

About 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 134100741) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID134100741
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCSc1nc2ccccc2o1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)11-5-7-12(8-6-11)22-15(24)21-9-10-26-16-23-13-3-1-2-4-14(13)25-16/h1-8H,9-10H2,(H2,21,22,24)
InChIKeyNLGYRPQDNBQBSY-UHFFFAOYSA-N
XLogP4.76
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787
methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 77461110
1-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-(4-methylpyrimidin-2-yl)urea
CID 18584279
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
4-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 18830325
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
1-[4-(trifluoromethyl)phenyl]-3-[[6-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]-2-pyridinyl]methyl]urea
CID 122226336
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
CID 23833277
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
CID 555647
1-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469319

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 134100741) is 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCCSc1nc2ccccc2o1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is NLGYRPQDNBQBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-17(19,20)11-5-7-12(8-6-11)22-15(24)21-9-10-26-16-23-13-3-1-2-4-14(13)25-16/h1-8H,9-10H2,(H2,21,22,24).
What are the key properties of 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 381.38 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134100741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).