5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine

C9H13ClFN3S — CID 103553150

IUPAC5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
SMILESCSCCNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H13ClFN3S/c1-15-3-2-14-9-6(13)4-5(12)7(10)8(9)11/h4,14H,2-3,12-13H2,1H3
InChIKeyDZKXKYHRTPTSNF-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.42
Rot. Bonds4

About 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine (PubChem CID 103553150) has the molecular formula C9H13ClFN3S and a molecular weight of 249.74 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
PubChem CID103553150
Molecular FormulaC9H13ClFN3S
Molecular Weight249.74 g/mol
Exact Mass249.05
IUPAC Name5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
SMILESCSCCNc1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C9H13ClFN3S/c1-15-3-2-14-9-6(13)4-5(12)7(10)8(9)11/h4,14H,2-3,12-13H2,1H3
InChIKeyDZKXKYHRTPTSNF-UHFFFAOYSA-N
XLogP2.42
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-fluoro-1-N-(2-methylsulfanylpropyl)benzene-1,2,4-triamine
CID 103553460
5-chloro-1-N-[2-[ethyl(methyl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103553047
5-chloro-6-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,2,4-triamine
CID 103552522
5-chloro-1-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-fluorobenzene-1,2,4-triamine
CID 103553524
3-[2-(4,6-diamino-3-chloro-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 103553391
5-chloro-6-fluoro-1-N-(2-piperidin-1-ylethyl)benzene-1,2,4-triamine
CID 103552870
5-chloro-6-fluoro-1-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2,4-triamine
CID 103553520
5-chloro-1-N-(3-cyclopentylpropyl)-6-fluorobenzene-1,2,4-triamine
CID 106007183
5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine
CID 103552930
5-chloro-6-fluoro-1-N-methyl-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553397
1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol
CID 106284341
[4-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]phenyl]methanol
CID 107231596

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine (CID 103553150) is 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine is CSCCNc1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine?
The InChIKey is DZKXKYHRTPTSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3S/c1-15-3-2-14-9-6(13)4-5(12)7(10)8(9)11/h4,14H,2-3,12-13H2,1H3.
What are the key properties of 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine has a molecular weight of 249.74 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine is sourced from PubChem (CID 103553150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).