5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine

C11H15ClFN3S — CID 103553492

IUPAC5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine
SMILESNc1cc(N)c(NC2CCCSC2)c(F)c1Cl
InChIInChI=1S/C11H15ClFN3S/c12-9-7(14)4-8(15)11(10(9)13)16-6-2-1-3-17-5-6/h4,6,16H,1-3,5,14-15H2
InChIKeyYKWGMWFJMSVFLP-UHFFFAOYSA-N
MW275.78 g/mol
LogP2.95
Rot. Bonds2

About 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine

5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine (PubChem CID 103553492) has the molecular formula C11H15ClFN3S and a molecular weight of 275.78 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine
PubChem CID103553492
Molecular FormulaC11H15ClFN3S
Molecular Weight275.78 g/mol
Exact Mass275.07
IUPAC Name5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine
SMILESNc1cc(N)c(NC2CCCSC2)c(F)c1Cl
InChIInChI=1S/C11H15ClFN3S/c12-9-7(14)4-8(15)11(10(9)13)16-6-2-1-3-17-5-6/h4,6,16H,1-3,5,14-15H2
InChIKeyYKWGMWFJMSVFLP-UHFFFAOYSA-N
XLogP2.95
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-cycloheptyl-6-fluorobenzene-1,2,4-triamine
CID 103552637
5-chloro-6-fluoro-1-N-(3-methylcyclohexyl)benzene-1,2,4-triamine
CID 103552657
N-(2,3,5,6-tetrafluorophenyl)thian-3-amine
CID 107643661
5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine
CID 103553239
5-chloro-1-N-(3-ethylcyclohexyl)-6-fluorobenzene-1,2,4-triamine
CID 103553200
5-chloro-6-fluoro-1-N-(3-methylcyclobutyl)benzene-1,2,4-triamine
CID 103553462
5-chloro-1-N-(1,2-dimethylpiperidin-4-yl)-6-fluorobenzene-1,2,4-triamine
CID 103553346
N-(3,5-difluorophenyl)thian-3-amine
CID 62871053
5-chloro-1-N-(2,3-dihydro-1-benzofuran-3-yl)-6-fluorobenzene-1,2,4-triamine
CID 103553163
5-chloro-1-N-(3-cyclopentylpropyl)-6-fluorobenzene-1,2,4-triamine
CID 106007183
N-[4-chloro-3-(trifluoromethyl)phenyl]thian-3-amine
CID 55129445
(3S)-N-(2-chlorophenyl)thian-3-amine
CID 94885671

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine?
The IUPAC name of 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine (CID 103553492) is 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine is Nc1cc(N)c(NC2CCCSC2)c(F)c1Cl.
What is the InChIKey of 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine?
The InChIKey is YKWGMWFJMSVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3S/c12-9-7(14)4-8(15)11(10(9)13)16-6-2-1-3-17-5-6/h4,6,16H,1-3,5,14-15H2.
What are the key properties of 5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine?
5-chloro-6-fluoro-1-N-(thian-3-yl)benzene-1,2,4-triamine has a molecular weight of 275.78 g/mol, XLogP of 2.95, 2 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-(thian-3-yl)benzene-1,2,4-triamine is sourced from PubChem (CID 103553492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).