5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine

C13H13FN2S — CID 60874791

IUPAC5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine
SMILESCSc1cccc(Nc2cc(N)cc(F)c2)c1
InChIInChI=1S/C13H13FN2S/c1-17-13-4-2-3-11(8-13)16-12-6-9(14)5-10(15)7-12/h2-8,16H,15H2,1H3
InChIKeyBNRLVVPFMQIKCM-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.87
Rot. Bonds3

About 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine

5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine (PubChem CID 60874791) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine
PubChem CID60874791
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine
SMILESCSc1cccc(Nc2cc(N)cc(F)c2)c1
InChIInChI=1S/C13H13FN2S/c1-17-13-4-2-3-11(8-13)16-12-6-9(14)5-10(15)7-12/h2-8,16H,15H2,1H3
InChIKeyBNRLVVPFMQIKCM-UHFFFAOYSA-N
XLogP3.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 63322037
3,4-difluoro-2-N-(3-methylsulfanylphenyl)benzene-1,2-diamine
CID 62531616
6-methyl-2-N-(3-methylsulfanylphenyl)pyridine-2,3-diamine
CID 79020854
6-N-(3-methylsulfanylphenyl)pyridine-2,6-diamine
CID 80647295
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
3-N-(3,4-dimethoxyphenyl)-5-fluorobenzene-1,3-diamine
CID 60876893
5-amino-3-chloro-2-(3-methylsulfanylanilino)benzoic acid
CID 107192597
2-[2-amino-5-(3-methylsulfanylanilino)phenyl]acetonitrile
CID 102623761
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
5-(3-amino-5-fluoroanilino)-2-fluorobenzonitrile
CID 55057774
1-N-(3-methylsulfanylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003729
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine (CID 60874791) is 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine is CSc1cccc(Nc2cc(N)cc(F)c2)c1.
What is the InChIKey of 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine?
The InChIKey is BNRLVVPFMQIKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c1-17-13-4-2-3-11(8-13)16-12-6-9(14)5-10(15)7-12/h2-8,16H,15H2,1H3.
What are the key properties of 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine?
5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine has a molecular weight of 248.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 60874791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).