2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole

C10H16N4S — CID 10799188

IUPAC2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole
SMILESCn1ccnc1SCCCC1CN=CN1
InChIInChI=1S/C10H16N4S/c1-14-5-4-12-10(14)15-6-2-3-9-7-11-8-13-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,11,13)
InChIKeyREJIPKCLLVPSSF-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.29
Rot. Bonds5

About 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole

2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole (PubChem CID 10799188) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole
PubChem CID10799188
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole
SMILESCn1ccnc1SCCCC1CN=CN1
InChIInChI=1S/C10H16N4S/c1-14-5-4-12-10(14)15-6-2-3-9-7-11-8-13-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,11,13)
InChIKeyREJIPKCLLVPSSF-UHFFFAOYSA-N
XLogP1.29
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542
N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
CID 62577482
2-(azetidin-3-ylmethylsulfanyl)-1-methylimidazole;hydrochloride
CID 86262217
N-methyl-6-(1-methylimidazol-2-yl)sulfanylhexan-2-amine
CID 64622147
1-methyl-2-pent-3-ynylsulfanylimidazole
CID 130645056
1-methyl-2-[4-(1-methylimidazol-2-yl)sulfanylbut-2-ynylsulfanyl]imidazole
CID 11837105
2-(ethylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol
CID 64820866
2-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine;hydrochloride
CID 72716573
1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
CID 47448835
[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid
CID 19843938
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
2-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole?
The IUPAC name of 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole (CID 10799188) is 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole?
The canonical SMILES for 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole is Cn1ccnc1SCCCC1CN=CN1.
What is the InChIKey of 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole?
The InChIKey is REJIPKCLLVPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-14-5-4-12-10(14)15-6-2-3-9-7-11-8-13-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,11,13).
What are the key properties of 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole?
2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole has a molecular weight of 224.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dihydro-1H-imidazol-5-yl)propylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 10799188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).