4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine

C12H17FN2S — CID 103590770

IUPAC4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine
SMILESCc1cc(NC2CCSCC2)c(N)cc1F
InChIInChI=1S/C12H17FN2S/c1-8-6-12(11(14)7-10(8)13)15-9-2-4-16-5-3-9/h6-7,9,15H,2-5,14H2,1H3
InChIKeyUZRDBQOIVIAWKA-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.02
Rot. Bonds2

About 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine

4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine (PubChem CID 103590770) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine
PubChem CID103590770
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine
SMILESCc1cc(NC2CCSCC2)c(N)cc1F
InChIInChI=1S/C12H17FN2S/c1-8-6-12(11(14)7-10(8)13)15-9-2-4-16-5-3-9/h6-7,9,15H,2-5,14H2,1H3
InChIKeyUZRDBQOIVIAWKA-UHFFFAOYSA-N
XLogP3.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.02
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

1-N-cyclopentyl-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589776
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590811
1-N-(1-cyclopropylpyrrolidin-3-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590220
4-fluoro-5-methyl-1-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 103590389
1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 114122558
4-fluoro-5-methyl-1-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,2-diamine
CID 103590549
4-fluoro-5-propoxy-1-N-(thiolan-3-yl)benzene-1,2-diamine
CID 103062409
N-(4-iodo-2-methylphenyl)thian-4-amine
CID 43717183
N-(5-chloro-2-methylphenyl)thian-4-amine
CID 43511220
4-fluoro-5-methyl-1-N-(2-methylsulfanylcyclopentyl)benzene-1,2-diamine
CID 114121281
1-N-[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 59419710
4-fluoro-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 103062345

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine (CID 103590770) is 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine is Cc1cc(NC2CCSCC2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine?
The InChIKey is UZRDBQOIVIAWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-8-6-12(11(14)7-10(8)13)15-9-2-4-16-5-3-9/h6-7,9,15H,2-5,14H2,1H3.
What are the key properties of 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine?
4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine has a molecular weight of 240.35 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 103590770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).