N-(3-fluoro-2-methylphenyl)thian-3-amine

C12H16FNS — CID 62871831

IUPACN-(3-fluoro-2-methylphenyl)thian-3-amine
SMILESCc1c(F)cccc1NC1CCCSC1
InChIInChI=1S/C12H16FNS/c1-9-11(13)5-2-6-12(9)14-10-4-3-7-15-8-10/h2,5-6,10,14H,3-4,7-8H2,1H3
InChIKeyOMGYEVJZPPUXAT-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.44
Rot. Bonds2

About N-(3-fluoro-2-methylphenyl)thian-3-amine

N-(3-fluoro-2-methylphenyl)thian-3-amine (PubChem CID 62871831) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)thian-3-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)thian-3-amine
PubChem CID62871831
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC NameN-(3-fluoro-2-methylphenyl)thian-3-amine
SMILESCc1c(F)cccc1NC1CCCSC1
InChIInChI=1S/C12H16FNS/c1-9-11(13)5-2-6-12(9)14-10-4-3-7-15-8-10/h2,5-6,10,14H,3-4,7-8H2,1H3
InChIKeyOMGYEVJZPPUXAT-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)thian-3-amine?
The IUPAC name of N-(3-fluoro-2-methylphenyl)thian-3-amine (CID 62871831) is N-(3-fluoro-2-methylphenyl)thian-3-amine.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)thian-3-amine?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)thian-3-amine is Cc1c(F)cccc1NC1CCCSC1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)thian-3-amine?
The InChIKey is OMGYEVJZPPUXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-9-11(13)5-2-6-12(9)14-10-4-3-7-15-8-10/h2,5-6,10,14H,3-4,7-8H2,1H3.
What are the key properties of N-(3-fluoro-2-methylphenyl)thian-3-amine?
N-(3-fluoro-2-methylphenyl)thian-3-amine has a molecular weight of 225.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)thian-3-amine is sourced from PubChem (CID 62871831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).