ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole

C16H42N10OS — CID 157493475

IUPACethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole
SMILESCCO.CN.CN.CN=C1NCCN1.CN=C1NCCN1.CSC1=NCCN1
InChIInChI=1S/2C4H9N3.C4H8N2S.C2H6O.2CH5N/c2*1-5-4-6-2-3-7-4;1-7-4-5-2-3-6-4;1-2-3;2*1-2/h2*2-3H2,1H3,(H2,5,6,7);2-3H2,1H3,(H,5,6);3H,2H2,1H3;2*2H2,1H3
InChIKeyBXNXBWGNQPADJU-UHFFFAOYSA-N
MW422.65 g/mol
LogP-2.21
Rot. Bonds

About ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole

ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole (PubChem CID 157493475) has the molecular formula C16H42N10OS and a molecular weight of 422.65 g/mol. Its IUPAC name is ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Nameethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole
PubChem CID157493475
Molecular FormulaC16H42N10OS
Molecular Weight422.65 g/mol
Exact Mass422.33
IUPAC Nameethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole
SMILESCCO.CN.CN.CN=C1NCCN1.CN=C1NCCN1.CSC1=NCCN1
InChIInChI=1S/2C4H9N3.C4H8N2S.C2H6O.2CH5N/c2*1-5-4-6-2-3-7-4;1-7-4-5-2-3-6-4;1-2-3;2*1-2/h2*2-3H2,1H3,(H2,5,6,7);2-3H2,1H3,(H,5,6);3H,2H2,1H3;2*2H2,1H3
InChIKeyBXNXBWGNQPADJU-UHFFFAOYSA-N
XLogP-2.21
TPSA169.50 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 5-2.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The IUPAC name of ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole (CID 157493475) is ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole is CCO.CN.CN.CN=C1NCCN1.CN=C1NCCN1.CSC1=NCCN1.
What is the InChIKey of ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The InChIKey is BXNXBWGNQPADJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9N3.C4H8N2S.C2H6O.2CH5N/c2*1-5-4-6-2-3-7-4;1-7-4-5-2-3-6-4;1-2-3;2*1-2/h2*2-3H2,1H3,(H2,5,6,7);2-3H2,1H3,(H,5,6);3H,2H2,1H3;2*2H2,1H3.
What are the key properties of ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole?
ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole has a molecular weight of 422.65 g/mol, XLogP of -2.21, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;methanamine;bis(N-methylimidazolidin-2-imine);2-methylsulfanyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 157493475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).