1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea

C19H16F4N4O2S3 — CID 56929615

IUPAC1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea
SMILESO=S(=O)(NCCc1ncc(-c2ccc(NC(=S)Nc3ccccc3F)cc2)s1)C(F)(F)F
InChIInChI=1S/C19H16F4N4O2S3/c20-14-3-1-2-4-15(14)27-18(30)26-13-7-5-12(6-8-13)16-11-24-17(31-16)9-10-25-32(28,29)19(21,22)23/h1-8,11,25H,9-10H2,(H2,26,27,30)
InChIKeyFFBZIMUSNSNLOH-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.74
Rot. Bonds7

About 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea

1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea (PubChem CID 56929615) has the molecular formula C19H16F4N4O2S3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea
PubChem CID56929615
Molecular FormulaC19H16F4N4O2S3
Molecular Weight504.56 g/mol
Exact Mass504.04
IUPAC Name1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea
SMILESO=S(=O)(NCCc1ncc(-c2ccc(NC(=S)Nc3ccccc3F)cc2)s1)C(F)(F)F
InChIInChI=1S/C19H16F4N4O2S3/c20-14-3-1-2-4-15(14)27-18(30)26-13-7-5-12(6-8-13)16-11-24-17(31-16)9-10-25-32(28,29)19(21,22)23/h1-8,11,25H,9-10H2,(H2,26,27,30)
InChIKeyFFBZIMUSNSNLOH-UHFFFAOYSA-N
XLogP4.74
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
CID 56929714
sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
CID 141330789
1-[4-[2-(2-aminoethyl)-1,3-thiazol-5-yl]phenyl]-3-(2,4,5-trifluorophenyl)urea;hydrochloride
CID 66610504
1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
CID 87074695
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
1-(2-fluorophenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365175
1-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-fluorophenyl)thiourea
CID 8002769
1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
CID 5010403
1-(2-fluorophenyl)-3-[2-(4-nitroanilino)ethyl]thiourea
CID 8600440
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271478
1-(2-fluorophenyl)-3-(2-phenylethyl)thiourea
CID 2298907
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea (CID 56929615) is 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea is O=S(=O)(NCCc1ncc(-c2ccc(NC(=S)Nc3ccccc3F)cc2)s1)C(F)(F)F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea?
The InChIKey is FFBZIMUSNSNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N4O2S3/c20-14-3-1-2-4-15(14)27-18(30)26-13-7-5-12(6-8-13)16-11-24-17(31-16)9-10-25-32(28,29)19(21,22)23/h1-8,11,25H,9-10H2,(H2,26,27,30).
What are the key properties of 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea?
1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea has a molecular weight of 504.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea is sourced from PubChem (CID 56929615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).