N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine

C10H17Cl2N3S — CID 115684410

IUPACN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1c(Cl)nc(Cl)n1C
InChIInChI=1S/C10H17Cl2N3S/c1-15-8(9(11)14-10(15)12)7-13-5-3-4-6-16-2/h13H,3-7H2,1-2H3
InChIKeyURGFWVZRZBGHQB-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.96
Rot. Bonds7

About N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine

N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115684410) has the molecular formula C10H17Cl2N3S and a molecular weight of 282.24 g/mol. Its IUPAC name is N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115684410
Molecular FormulaC10H17Cl2N3S
Molecular Weight282.24 g/mol
Exact Mass281.05
IUPAC NameN-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1c(Cl)nc(Cl)n1C
InChIInChI=1S/C10H17Cl2N3S/c1-15-8(9(11)14-10(15)12)7-13-5-3-4-6-16-2/h13H,3-7H2,1-2H3
InChIKeyURGFWVZRZBGHQB-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.96
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-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine (CID 115684410) is N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1c(Cl)nc(Cl)n1C.
What is the InChIKey of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is URGFWVZRZBGHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2N3S/c1-15-8(9(11)14-10(15)12)7-13-5-3-4-6-16-2/h13H,3-7H2,1-2H3.
What are the key properties of N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 282.24 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichloro-3-methylimidazol-4-yl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115684410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).