5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

C12H15FN2O3S — CID 63957731

IUPAC5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FN2O3S/c1-19-6-2-5-14-12(18)15-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHMWSYWDTYDIYRH-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.40
Rot. Bonds6

About 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid

5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (PubChem CID 63957731) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
PubChem CID63957731
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSCCCNC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FN2O3S/c1-19-6-2-5-14-12(18)15-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHMWSYWDTYDIYRH-UHFFFAOYSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.40
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

5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
CID 104763722
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61202309
5-fluoro-2-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63831445
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 63825763
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid (CID 63957731) is 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is CSCCCNC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
The InChIKey is HMWSYWDTYDIYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-19-6-2-5-14-12(18)15-10-4-3-8(13)7-9(10)11(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid?
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63957731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).