3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine

C12H17FN2S — CID 65378565

IUPAC3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine
SMILESNCC1(Nc2ccccc2F)CCCSC1
InChIInChI=1S/C12H17FN2S/c13-10-4-1-2-5-11(10)15-12(8-14)6-3-7-16-9-12/h1-2,4-5,15H,3,6-9,14H2
InChIKeyDDSKJDOYWGAZQQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.46
Rot. Bonds3

About 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine

3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine (PubChem CID 65378565) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine
PubChem CID65378565
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine
SMILESNCC1(Nc2ccccc2F)CCCSC1
InChIInChI=1S/C12H17FN2S/c13-10-4-1-2-5-11(10)15-12(8-14)6-3-7-16-9-12/h1-2,4-5,15H,3,6-9,14H2
InChIKeyDDSKJDOYWGAZQQ-UHFFFAOYSA-N
XLogP2.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine (CID 65378565) is 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine is NCC1(Nc2ccccc2F)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine?
The InChIKey is DDSKJDOYWGAZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c13-10-4-1-2-5-11(10)15-12(8-14)6-3-7-16-9-12/h1-2,4-5,15H,3,6-9,14H2.
What are the key properties of 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine?
3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine has a molecular weight of 240.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-fluorophenyl)thian-3-amine is sourced from PubChem (CID 65378565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).