4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine

C10H15FN2S — CID 63982479

IUPAC4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCCCNc1ccc(F)cc1N
InChIInChI=1S/C10H15FN2S/c1-14-6-2-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeySZOCKTBCCQNVII-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.57
Rot. Bonds5

About 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine

4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine (PubChem CID 63982479) has the molecular formula C10H15FN2S and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
PubChem CID63982479
Molecular FormulaC10H15FN2S
Molecular Weight214.31 g/mol
Exact Mass214.09
IUPAC Name4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCCCNc1ccc(F)cc1N
InChIInChI=1S/C10H15FN2S/c1-14-6-2-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeySZOCKTBCCQNVII-UHFFFAOYSA-N
XLogP2.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
5-(2-amino-4-fluoroanilino)pentan-1-ol
CID 107316402
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 113487240
2-(difluoromethyl)-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 63983332
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 71188207
4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine
CID 107643386
4-fluoro-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182061
6-fluoro-N-(3-methylsulfanylpropyl)-1H-benzimidazol-2-amine
CID 103294952
1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8749554

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine (CID 63982479) is 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine is CSCCCNc1ccc(F)cc1N.
What is the InChIKey of 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The InChIKey is SZOCKTBCCQNVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2S/c1-14-6-2-5-13-10-4-3-8(11)7-9(10)12/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine has a molecular weight of 214.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 63982479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).