4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid

C12H13F3N2O3S — CID 122076997

IUPAC4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)21-9-5-2-1-4-8(9)17-11(20)16-7-3-6-10(18)19/h1-2,4-5H,3,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyOJNXBHWPIVIZCG-UHFFFAOYSA-N
MW322.31 g/mol
LogP3.28
Rot. Bonds6

About 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid

4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid (PubChem CID 122076997) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
PubChem CID122076997
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)21-9-5-2-1-4-8(9)17-11(20)16-7-3-6-10(18)19/h1-2,4-5H,3,6-7H2,(H,18,19)(H2,16,17,20)
InChIKeyOJNXBHWPIVIZCG-UHFFFAOYSA-N
XLogP3.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-(3-pyrazol-1-ylpropyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010339
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 111573146
5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid
CID 62033399
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122086894
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010332

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid (CID 122076997) is 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccccc1SC(F)(F)F.
What is the InChIKey of 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is OJNXBHWPIVIZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)21-9-5-2-1-4-8(9)17-11(20)16-7-3-6-10(18)19/h1-2,4-5H,3,6-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid?
4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 322.31 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122076997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).