3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol

C13H22N2O2S — CID 80651761

IUPAC3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCCCNCc1cnc(SCC(O)CO)c(C)c1
InChIInChI=1S/C13H22N2O2S/c1-3-4-14-6-11-5-10(2)13(15-7-11)18-9-12(17)8-16/h5,7,12,14,16-17H,3-4,6,8-9H2,1-2H3
InChIKeyBIFCTUANQKIOJJ-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.33
Rot. Bonds8

About 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol

3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol (PubChem CID 80651761) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
PubChem CID80651761
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol
SMILESCCCNCc1cnc(SCC(O)CO)c(C)c1
InChIInChI=1S/C13H22N2O2S/c1-3-4-14-6-11-5-10(2)13(15-7-11)18-9-12(17)8-16/h5,7,12,14,16-17H,3-4,6,8-9H2,1-2H3
InChIKeyBIFCTUANQKIOJJ-UHFFFAOYSA-N
XLogP1.33
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol with MolForge

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Related Compounds

3-[[3-methyl-5-[(propan-2-ylamino)methyl]-2-pyridinyl]sulfanyl]propane-1,2-diol
CID 80651518
3-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79718915
N-[[6-[(4-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 114792392
N-[[6-[(2-chlorophenyl)methylsulfanyl]-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 103290770
N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639402
N-[[6-(2-methoxyphenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639530
methyl 2-[[5-(ethylaminomethyl)-3-methyl-2-pyridinyl]sulfanyl]acetate
CID 80639695
2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 80640625
2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]-propylamino]ethanol
CID 80629864
2-methyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 80651178
3-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylpropane-1,2-diol
CID 79671070
N-[(6-butan-2-ylsulfanyl-5-methyl-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 80639461

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol (CID 80651761) is 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol is CCCNCc1cnc(SCC(O)CO)c(C)c1.
What is the InChIKey of 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol?
The InChIKey is BIFCTUANQKIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-4-14-6-11-5-10(2)13(15-7-11)18-9-12(17)8-16/h5,7,12,14,16-17H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol?
3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol has a molecular weight of 270.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]propane-1,2-diol is sourced from PubChem (CID 80651761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).