1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H19F3N4O3S — CID 163431618

IUPAC1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNS(O)(O)c1ccc(Nc2ccccc2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)13-5-4-8-15(11-13)26-19(28)27-18-12-16(31(24,29)30)9-10-17(18)25-14-6-2-1-3-7-14/h1-12,25,29-30H,24H2,(H2,26,27,28)
InChIKeyAQZBPUCHKUFBST-UHFFFAOYSA-N
MW452.46 g/mol
LogP6.08
Rot. Bonds5

About 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 163431618) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID163431618
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNS(O)(O)c1ccc(Nc2ccccc2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H19F3N4O3S/c21-20(22,23)13-5-4-8-15(11-13)26-19(28)27-18-12-16(31(24,29)30)9-10-17(18)25-14-6-2-1-3-7-14/h1-12,25,29-30H,24H2,(H2,26,27,28)
InChIKeyAQZBPUCHKUFBST-UHFFFAOYSA-N
XLogP6.08
TPSA119.64 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.46
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(4-anilino-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea;1-(2-hydroxy-5-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 158739006
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(2-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-phenylphenyl)urea;1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 161340753
1-(2,6-dimethoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2741388
1-[5-sulfamoyl-2-[(1E)-1-sulfanylbuta-1,3-dien-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162082379
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 163431618) is 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea is NS(O)(O)c1ccc(Nc2ccccc2)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AQZBPUCHKUFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-20(22,23)13-5-4-8-15(11-13)26-19(28)27-18-12-16(31(24,29)30)9-10-17(18)25-14-6-2-1-3-7-14/h1-12,25,29-30H,24H2,(H2,26,27,28).
What are the key properties of 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 452.46 g/mol, XLogP of 6.08, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[amino(dihydroxy)-λ4-sulfanyl]-2-anilinophenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163431618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).