3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol

C12H20N2O2S — CID 79671978

IUPAC3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol
SMILESCCCNc1cccc(CSCC(O)CO)n1
InChIInChI=1S/C12H20N2O2S/c1-2-6-13-12-5-3-4-10(14-12)8-17-9-11(16)7-15/h3-5,11,15-16H,2,6-9H2,1H3,(H,13,14)
InChIKeyVQUAAPQSVLKJHJ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.49
Rot. Bonds8

About 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol

3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol (PubChem CID 79671978) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol
PubChem CID79671978
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol
SMILESCCCNc1cccc(CSCC(O)CO)n1
InChIInChI=1S/C12H20N2O2S/c1-2-6-13-12-5-3-4-10(14-12)8-17-9-11(16)7-15/h3-5,11,15-16H,2,6-9H2,1H3,(H,13,14)
InChIKeyVQUAAPQSVLKJHJ-UHFFFAOYSA-N
XLogP1.49
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-propan-2-ylphenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 79233414
3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
CID 79670595
6-[(2-methoxyphenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 79238892
6-[(4-methoxyphenyl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 79239390
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
3-[[2-(propylamino)-3-pyridinyl]methylsulfanyl]propane-1,2-diol
CID 79671550
6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-N-propylpyridin-2-amine
CID 79239053
N-propyl-6-(pyrazol-1-ylmethyl)pyridin-2-amine
CID 79232077
6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]-N-propylpyridin-2-amine
CID 112664312
6-[[methyl(pentan-3-yl)amino]methyl]-N-propylpyridin-2-amine
CID 79243531
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
2-[2,2-difluoroethyl-[[6-(propylamino)-2-pyridinyl]methyl]amino]ethanol
CID 107486212

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol (CID 79671978) is 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol is CCCNc1cccc(CSCC(O)CO)n1.
What is the InChIKey of 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol?
The InChIKey is VQUAAPQSVLKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-2-6-13-12-5-3-4-10(14-12)8-17-9-11(16)7-15/h3-5,11,15-16H,2,6-9H2,1H3,(H,13,14).
What are the key properties of 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol?
3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol has a molecular weight of 256.37 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79671978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).