(3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride

C11H18ClN3O2S — CID 75413752

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride
SMILESCl.[H]/N=C(\SCc1c(C)noc1C)N1CCOCC1
InChIInChI=1S/C11H17N3O2S.ClH/c1-8-10(9(2)16-13-8)7-17-11(12)14-3-5-15-6-4-14;/h12H,3-7H2,1-2H3;1H/b12-11-;
InChIKeyLXWWIFBFKIUGSJ-AFEZEDKISA-N
MW291.80 g/mol
LogP2.21
Rot. Bonds2

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride

(3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride (PubChem CID 75413752) has the molecular formula C11H18ClN3O2S and a molecular weight of 291.80 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride
PubChem CID75413752
Molecular FormulaC11H18ClN3O2S
Molecular Weight291.80 g/mol
Exact Mass291.08
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride
SMILESCl.[H]/N=C(\SCc1c(C)noc1C)N1CCOCC1
InChIInChI=1S/C11H17N3O2S.ClH/c1-8-10(9(2)16-13-8)7-17-11(12)14-3-5-15-6-4-14;/h12H,3-7H2,1-2H3;1H/b12-11-;
InChIKeyLXWWIFBFKIUGSJ-AFEZEDKISA-N
XLogP2.21
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride (CID 75413752) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride is Cl.[H]/N=C(\SCc1c(C)noc1C)N1CCOCC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride?
The InChIKey is LXWWIFBFKIUGSJ-AFEZEDKISA-N. The full InChI is InChI=1S/C11H17N3O2S.ClH/c1-8-10(9(2)16-13-8)7-17-11(12)14-3-5-15-6-4-14;/h12H,3-7H2,1-2H3;1H/b12-11-;.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride has a molecular weight of 291.80 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl morpholine-4-carboximidothioate;hydrochloride is sourced from PubChem (CID 75413752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).