N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

C15H20ClN3S — CID 66347081

IUPACN-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ncc(Cl)n2C)c1
InChIInChI=1S/C15H20ClN3S/c1-3-7-17-9-12-5-4-6-13(8-12)20-11-15-18-10-14(16)19(15)2/h4-6,8,10,17H,3,7,9,11H2,1-2H3
InChIKeyJSOCIMFHZUAISA-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.87
Rot. Bonds7

About N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 66347081) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID66347081
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC NameN-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ncc(Cl)n2C)c1
InChIInChI=1S/C15H20ClN3S/c1-3-7-17-9-12-5-4-6-13(8-12)20-11-15-18-10-14(16)19(15)2/h4-6,8,10,17H,3,7,9,11H2,1-2H3
InChIKeyJSOCIMFHZUAISA-UHFFFAOYSA-N
XLogP3.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 66347081) is N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2ncc(Cl)n2C)c1.
What is the InChIKey of N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is JSOCIMFHZUAISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-3-7-17-9-12-5-4-6-13(8-12)20-11-15-18-10-14(16)19(15)2/h4-6,8,10,17H,3,7,9,11H2,1-2H3.
What are the key properties of N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 309.87 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66347081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).