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

C12H15FN2O3S — CID 113466748

IUPAC2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSC(C)CNC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FN2O3S/c1-7(19-2)6-14-12(18)15-8-3-4-10(13)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyXJSMBJUQGZWFQO-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.40
Rot. Bonds5

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

2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid (PubChem CID 113466748) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid
PubChem CID113466748
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid
SMILESCSC(C)CNC(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FN2O3S/c1-7(19-2)6-14-12(18)15-8-3-4-10(13)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyXJSMBJUQGZWFQO-UHFFFAOYSA-N
XLogP2.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

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

1-(3-fluorophenyl)-3-(2-methylsulfanylpropyl)urea
CID 71844690
5-[(2-amino-2-oxoethyl)carbamoylamino]-2-fluorobenzoic acid
CID 61187824
2-fluoro-5-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61199351
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 60827611
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
CID 80542603
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid (CID 113466748) is 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid is CSC(C)CNC(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid?
The InChIKey is XJSMBJUQGZWFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-7(19-2)6-14-12(18)15-8-3-4-10(13)9(5-8)11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid?
2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methylsulfanylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113466748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).