4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide

C11H17N3OS — CID 81052310

IUPAC4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(SCCCO)cc(C)nc1C
InChIInChI=1S/C11H17N3OS/c1-7-6-9(16-5-3-4-15)10(11(12)13)8(2)14-7/h6,15H,3-5H2,1-2H3,(H3,12,13)
InChIKeyNBTNEUCKOZZTQS-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.46
Rot. Bonds5

About 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide

4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide (PubChem CID 81052310) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
PubChem CID81052310
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(SCCCO)cc(C)nc1C
InChIInChI=1S/C11H17N3OS/c1-7-6-9(16-5-3-4-15)10(11(12)13)8(2)14-7/h6,15H,3-5H2,1-2H3,(H3,12,13)
InChIKeyNBTNEUCKOZZTQS-UHFFFAOYSA-N
XLogP1.46
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide
CID 81051551
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
CID 81052236
4-[ethyl(2-hydroxyethyl)amino]-2,6-dimethylpyridine-3-carboximidamide
CID 81053977
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
CID 81052540
2,6-dimethyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyridine-3-carboximidamide
CID 81052617
2,6-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboximidamide
CID 81052305
2,6-dimethyl-4-(methylamino)pyridine-3-carboximidamide
CID 81052045
4-methoxy-2,6-dimethylpyridine-3-carboximidamide
CID 81052054
4-butylsulfanyl-2,6-dimethylpyridine-3-carboxylic acid
CID 81053792
2,6-dimethyl-4-[methyl(pentyl)amino]pyridine-3-carboximidamide
CID 81054323
2,6-dimethyl-4-(4-methylpentoxy)pyridine-3-carboximidamide
CID 81051981
4-[butyl(ethyl)amino]-2,6-dimethylpyridine-3-carboximidamide
CID 81054878

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide (CID 81052310) is 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide is [H]/N=C(\N)c1c(SCCCO)cc(C)nc1C.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
The InChIKey is NBTNEUCKOZZTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-7-6-9(16-5-3-4-15)10(11(12)13)8(2)14-7/h6,15H,3-5H2,1-2H3,(H3,12,13).
What are the key properties of 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide?
4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide has a molecular weight of 239.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 81052310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).