3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol

C12H20N2OS — CID 79260360

IUPAC3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol
SMILESCCCNc1ccnc(CSCCCO)c1
InChIInChI=1S/C12H20N2OS/c1-2-5-13-11-4-6-14-12(9-11)10-16-8-3-7-15/h4,6,9,15H,2-3,5,7-8,10H2,1H3,(H,13,14)
InChIKeyOBLOEPDXCXWOQB-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.52
Rot. Bonds8

About 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol

3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol (PubChem CID 79260360) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol
PubChem CID79260360
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol
SMILESCCCNc1ccnc(CSCCCO)c1
InChIInChI=1S/C12H20N2OS/c1-2-5-13-11-4-6-14-12(9-11)10-16-8-3-7-15/h4,6,9,15H,2-3,5,7-8,10H2,1H3,(H,13,14)
InChIKeyOBLOEPDXCXWOQB-UHFFFAOYSA-N
XLogP2.52
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]ethanol
CID 79259711
2-(butylsulfanylmethyl)-N-ethylpyridin-4-amine
CID 79260438
2-(tert-butylsulfanylmethyl)-N-propylpyridin-4-amine
CID 79259514
2-[methyl-[[4-(propylamino)-2-pyridinyl]methyl]amino]ethanol
CID 79244315
3-[[4-(ethylamino)-2-pyridinyl]methylsulfanyl]-2-methylpropan-1-ol
CID 79260088
4-(butylsulfanylmethyl)-N-propylpyridin-2-amine
CID 62469459
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-propylpyridin-4-amine
CID 79259982
2-[(1-methyltetrazol-5-yl)sulfanylmethyl]-N-propylpyridin-4-amine
CID 79259420
2-methyl-N-propylpyridin-4-amine
CID 79240818
2-[[butyl(ethyl)amino]methyl]-N-propylpyridin-4-amine
CID 79244631
N,N,N'-trimethyl-N'-[[4-(propylamino)-2-pyridinyl]methyl]ethane-1,2-diamine
CID 79250847
2-(phenoxymethyl)-N-propylpyridin-4-amine
CID 79250988

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol (CID 79260360) is 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol is CCCNc1ccnc(CSCCCO)c1.
What is the InChIKey of 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
The InChIKey is OBLOEPDXCXWOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-2-5-13-11-4-6-14-12(9-11)10-16-8-3-7-15/h4,6,9,15H,2-3,5,7-8,10H2,1H3,(H,13,14).
What are the key properties of 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol?
3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol has a molecular weight of 240.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(propylamino)-2-pyridinyl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 79260360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).