deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole

C24H56B2N6O3S2 — CID 160768056

IUPACdeuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole
SMILESCC.CC.CC1=C(CCO)NCN1.[2H]B(C)S.[2H]B(C)S.[3H]OCCC1=C(C)NCN1.[3H]OCCc1nc[nH]c1C
InChIInChI=1S/2C6H12N2O.C6H10N2O.2C2H6.2CH5BS/c3*1-5-6(2-3-9)8-4-7-5;2*1-2;2*1-2-3/h2*7-9H,2-4H2,1H3;4,9H,2-3H2,1H3,(H,7,8);2*1-2H3;2*2-3H,1H3/i9T;;9T;;;2*2D
InChIKeyRYYDZFOKZQBLGC-JSCQECBWSA-N
MW568.54 g/mol
LogP2.44
Rot. Bonds8

About deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole

deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole (PubChem CID 160768056) has the molecular formula C24H56B2N6O3S2 and a molecular weight of 568.54 g/mol. Its IUPAC name is deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole.

Molecular Properties

Compound Namedeuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole
PubChem CID160768056
Molecular FormulaC24H56B2N6O3S2
Molecular Weight568.54 g/mol
Exact Mass568.43
IUPAC Namedeuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole
SMILESCC.CC.CC1=C(CCO)NCN1.[2H]B(C)S.[2H]B(C)S.[3H]OCCC1=C(C)NCN1.[3H]OCCc1nc[nH]c1C
InChIInChI=1S/2C6H12N2O.C6H10N2O.2C2H6.2CH5BS/c3*1-5-6(2-3-9)8-4-7-5;2*1-2;2*1-2-3/h2*7-9H,2-4H2,1H3;4,9H,2-3H2,1H3,(H,7,8);2*1-2H3;2*2-3H,1H3/i9T;;9T;;;2*2D
InChIKeyRYYDZFOKZQBLGC-JSCQECBWSA-N
XLogP2.44
TPSA137.49 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 52.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-(2-tritiooxyethyl)-1H-imidazole
CID 59099593
4-(2-methoxyethyl)-5-methyl-1H-imidazole
CID 173053461
4-(azetidin-3-ylmethyl)-5-methyl-1H-imidazole
CID 105429604
2-[2-(5-methyl-1H-imidazol-4-yl)ethoxy]acetic acid
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3-(5-methyl-1H-imidazol-4-yl)propanoyl chloride
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2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethanol
CID 12797273
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CID 565590
4-heptyl-5-methyl-1H-imidazole
CID 89069470
3-(5-methyl-1H-imidazol-4-yl)-1-phenylpropan-1-one
CID 14987249
3,3-dimethyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]but-1-en-2-amine
CID 118118778
2-methyl-4-(5-methyl-1H-imidazol-4-yl)but-2-enoic acid
CID 70182140
2-(hydroxymethyl)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]propane-1,3-diol
CID 107850476

Frequently Asked Questions

What is the IUPAC name of deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole?
The IUPAC name of deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole (CID 160768056) is deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole.
What is the SMILES notation for deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole?
The canonical SMILES for deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole is CC.CC.CC1=C(CCO)NCN1.[2H]B(C)S.[2H]B(C)S.[3H]OCCC1=C(C)NCN1.[3H]OCCc1nc[nH]c1C.
What is the InChIKey of deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole?
The InChIKey is RYYDZFOKZQBLGC-JSCQECBWSA-N. The full InChI is InChI=1S/2C6H12N2O.C6H10N2O.2C2H6.2CH5BS/c3*1-5-6(2-3-9)8-4-7-5;2*1-2;2*1-2-3/h2*7-9H,2-4H2,1H3;4,9H,2-3H2,1H3,(H,7,8);2*1-2H3;2*2-3H,1H3/i9T;;9T;;;2*2D.
What are the key properties of deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole?
deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole has a molecular weight of 568.54 g/mol, XLogP of 2.44, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(methyl)borinothioic acid;ethane;2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethanol;4-methyl-5-(2-tritiooxyethyl)-2,3-dihydro-1H-imidazole;5-methyl-4-(2-tritiooxyethyl)-1H-imidazole is sourced from PubChem (CID 160768056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).