N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine

C11H17N3OS — CID 173387905

IUPACN-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine
SMILESCC[C@H]1C(=NO)SCC1Cc1cncn1C
InChIInChI=1S/C11H17N3OS/c1-3-10-8(6-16-11(10)13-15)4-9-5-12-7-14(9)2/h5,7-8,10,15H,3-4,6H2,1-2H3/t8?,10-/m1/s1
InChIKeyQLIGUFZPUCEOSB-LHIURRSHSA-N
MW239.34 g/mol
LogP2.14
Rot. Bonds3

About N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine

N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine (PubChem CID 173387905) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine
PubChem CID173387905
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC NameN-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine
SMILESCC[C@H]1C(=NO)SCC1Cc1cncn1C
InChIInChI=1S/C11H17N3OS/c1-3-10-8(6-16-11(10)13-15)4-9-5-12-7-14(9)2/h5,7-8,10,15H,3-4,6H2,1-2H3/t8?,10-/m1/s1
InChIKeyQLIGUFZPUCEOSB-LHIURRSHSA-N
XLogP2.14
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]amino] N,N-dimethylcarbamate
CID 54560595
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ol
CID 14211056
bis((3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one);dihydrochloride
CID 69466975
(4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
CID 43834362
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-one
CID 15021363
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;hydrochloride
CID 10285971
4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one
CID 3507408
(3S,4R)-3-ethyl-4-[[3-(trideuteriomethyl)imidazol-4-yl]methyl]oxolan-2-one
CID 46782755
(3S,4R)-5,5-dideuterio-4-[(3-methylimidazol-4-yl)methyl]-3-(2,2,2-trideuterioethyl)oxolan-2-one
CID 58225391
bis(cis-(2S,3R)-2-ethyl-3-[(3-methylimidazol-4-yl)methyl]cyclopentan-1-one);bis(5-(dithiolan-3-yl)pentanoate)
CID 157376099
ethane;1-methyl-5-propylimidazole
CID 143528029
1-[(3-methylimidazol-4-yl)methyl]azetidin-3-ol
CID 66141587

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine?
The IUPAC name of N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine (CID 173387905) is N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine is CC[C@H]1C(=NO)SCC1Cc1cncn1C.
What is the InChIKey of N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine?
The InChIKey is QLIGUFZPUCEOSB-LHIURRSHSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-10-8(6-16-11(10)13-15)4-9-5-12-7-14(9)2/h5,7-8,10,15H,3-4,6H2,1-2H3/t8?,10-/m1/s1.
What are the key properties of N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine?
N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine has a molecular weight of 239.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-ylidene]hydroxylamine is sourced from PubChem (CID 173387905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).