1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine

C13H22FN3S — CID 112664627

IUPAC1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine
SMILESCSCCN(C)CC(C)C(N)c1ccc(F)cn1
InChIInChI=1S/C13H22FN3S/c1-10(9-17(2)6-7-18-3)13(15)12-5-4-11(14)8-16-12/h4-5,8,10,13H,6-7,9,15H2,1-3H3
InChIKeyVVSSGTRDMITFRC-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.15
Rot. Bonds7

About 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine

1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine (PubChem CID 112664627) has the molecular formula C13H22FN3S and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine
PubChem CID112664627
Molecular FormulaC13H22FN3S
Molecular Weight271.41 g/mol
Exact Mass271.15
IUPAC Name1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine
SMILESCSCCN(C)CC(C)C(N)c1ccc(F)cn1
InChIInChI=1S/C13H22FN3S/c1-10(9-17(2)6-7-18-3)13(15)12-5-4-11(14)8-16-12/h4-5,8,10,13H,6-7,9,15H2,1-3H3
InChIKeyVVSSGTRDMITFRC-UHFFFAOYSA-N
XLogP2.15
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine
CID 112586326
N'-ethyl-1-(5-fluoro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 112586276
1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diamine
CID 115941386
1-(5-fluoro-2-pyridinyl)-N'-(furan-3-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 115941314
1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 115941207
N'-butyl-N'-ethyl-1-(5-fluoro-2-pyridinyl)-2-methylpropane-1,3-diamine
CID 112586264
1-(5-fluoro-2-pyridinyl)-2-methyl-N',N'-bis(prop-2-enyl)propane-1,3-diamine
CID 112586299
1-(5-fluoro-2-pyridinyl)-2-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine
CID 115941309
1-(5-fluoro-2-pyridinyl)-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 83126002
1-(5-fluoro-2-pyridinyl)-2,3-dimethylbutan-1-amine
CID 130647256
1-(5-fluoro-2-pyridinyl)-N,N',2-trimethyl-N'-(1-methylsulfanylpropan-2-yl)propane-1,3-diamine
CID 115987563
1-(5-fluoro-2-pyridinyl)-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 112586259

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine (CID 112664627) is 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine is CSCCN(C)CC(C)C(N)c1ccc(F)cn1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The InChIKey is VVSSGTRDMITFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3S/c1-10(9-17(2)6-7-18-3)13(15)12-5-4-11(14)8-16-12/h4-5,8,10,13H,6-7,9,15H2,1-3H3.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine has a molecular weight of 271.41 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-N',2-dimethyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine is sourced from PubChem (CID 112664627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).