2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine

C13H16ClN3S — CID 23363036

IUPAC2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine
SMILESCc1c(SCCCn2ccnc2)ccnc1CCl
InChIInChI=1S/C13H16ClN3S/c1-11-12(9-14)16-4-3-13(11)18-8-2-6-17-7-5-15-10-17/h3-5,7,10H,2,6,8-9H2,1H3
InChIKeyRQLWTTYDDGNSLQ-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.51
Rot. Bonds6

About 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine

2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine (PubChem CID 23363036) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine
PubChem CID23363036
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine
SMILESCc1c(SCCCn2ccnc2)ccnc1CCl
InChIInChI=1S/C13H16ClN3S/c1-11-12(9-14)16-4-3-13(11)18-8-2-6-17-7-5-15-10-17/h3-5,7,10H,2,6,8-9H2,1H3
InChIKeyRQLWTTYDDGNSLQ-UHFFFAOYSA-N
XLogP3.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropyl)imidazole;hydrochloride
CID 75539477
2-(2-imidazol-1-ylethylsulfanyl)-4-methylaniline
CID 79142713
1-(4-phenylsulfanylbutyl)imidazole
CID 58580494
4-(3-imidazol-1-ylpropylsulfanyl)pyridine-2-carboxylic acid
CID 79554378
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
N-(3-imidazol-1-ylpropyl)-N,4-dimethylpyrimidin-2-amine
CID 133376553
5-chloro-4-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]-2,6-dimethylpyrimidine
CID 57046992
1-[4-(2,3,5-trimethylphenoxy)butyl]imidazole
CID 2843850
2-(3-imidazol-1-ylpropyl)-3-methylbenzene-1,4-diamine
CID 137462166
2-amino-N-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669271
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine?
The IUPAC name of 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine (CID 23363036) is 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine.
What is the SMILES notation for 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine?
The canonical SMILES for 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine is Cc1c(SCCCn2ccnc2)ccnc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine?
The InChIKey is RQLWTTYDDGNSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-11-12(9-14)16-4-3-13(11)18-8-2-6-17-7-5-15-10-17/h3-5,7,10H,2,6,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine?
2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine has a molecular weight of 281.81 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3-imidazol-1-ylpropylsulfanyl)-3-methylpyridine is sourced from PubChem (CID 23363036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).