3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine

C12H16ClFN2S — CID 107527924

IUPAC3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine
SMILESNCC1(Nc2cc(F)ccc2Cl)CCCSC1
InChIInChI=1S/C12H16ClFN2S/c13-10-3-2-9(14)6-11(10)16-12(7-15)4-1-5-17-8-12/h2-3,6,16H,1,4-5,7-8,15H2
InChIKeyVTMHMYHEBRMQGH-UHFFFAOYSA-N
MW274.79 g/mol
LogP3.12
Rot. Bonds3

About 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine

3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine (PubChem CID 107527924) has the molecular formula C12H16ClFN2S and a molecular weight of 274.79 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine
PubChem CID107527924
Molecular FormulaC12H16ClFN2S
Molecular Weight274.79 g/mol
Exact Mass274.07
IUPAC Name3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine
SMILESNCC1(Nc2cc(F)ccc2Cl)CCCSC1
InChIInChI=1S/C12H16ClFN2S/c13-10-3-2-9(14)6-11(10)16-12(7-15)4-1-5-17-8-12/h2-3,6,16H,1,4-5,7-8,15H2
InChIKeyVTMHMYHEBRMQGH-UHFFFAOYSA-N
XLogP3.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 107527826
3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107527969
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)thian-3-amine
CID 82762289
3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine
CID 116699251
4-(aminomethyl)-N-(2-chloro-5-fluorophenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 107527940
N-[1-(aminomethyl)cyclopentyl]-5-fluoro-2-nitroaniline
CID 63887235
N-[1-(aminomethyl)cyclopentyl]-2-chloro-4-fluorobenzenesulfonamide;hydrochloride
CID 119980929
3-(aminomethyl)-N-(3-chloro-4-methylphenyl)thiolan-3-amine
CID 104721792
3-(aminomethyl)-N-(4-bromo-3-chlorophenyl)thiolan-3-amine
CID 107619641
3-(aminomethyl)-N-(3-chlorophenyl)thiolan-3-amine
CID 65384870
2-chloro-N-(2,2-dimethylcyclopentyl)-5-fluoroaniline
CID 107527334
N-[1-(aminomethyl)cyclopentyl]-2-(2-chloro-4-fluorophenoxy)acetamide
CID 119564877

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine (CID 107527924) is 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine is NCC1(Nc2cc(F)ccc2Cl)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine?
The InChIKey is VTMHMYHEBRMQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2S/c13-10-3-2-9(14)6-11(10)16-12(7-15)4-1-5-17-8-12/h2-3,6,16H,1,4-5,7-8,15H2.
What are the key properties of 3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine?
3-(aminomethyl)-N-(2-chloro-5-fluorophenyl)thian-3-amine has a molecular weight of 274.79 g/mol, XLogP of 3.12, 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-chloro-5-fluorophenyl)thian-3-amine is sourced from PubChem (CID 107527924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).