3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole

C12H14N6O2S2 — CID 160518910

IUPAC3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc([C@@H](C)N=C=S)no1.Cc1nc([C@H](C)N=C=S)no1
InChIInChI=1S/2C6H7N3OS/c2*1-4(7-3-11)6-8-5(2)10-9-6/h2*4H,1-2H3/t2*4-/m10/s1
InChIKeyQTZZPXRBCOATJQ-KRSQWWHXSA-N
MW338.42 g/mol
LogP3.08
Rot. Bonds4

About 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole

3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 160518910) has the molecular formula C12H14N6O2S2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole
PubChem CID160518910
Molecular FormulaC12H14N6O2S2
Molecular Weight338.42 g/mol
Exact Mass338.06
IUPAC Name3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc([C@@H](C)N=C=S)no1.Cc1nc([C@H](C)N=C=S)no1
InChIInChI=1S/2C6H7N3OS/c2*1-4(7-3-11)6-8-5(2)10-9-6/h2*4H,1-2H3/t2*4-/m10/s1
InChIKeyQTZZPXRBCOATJQ-KRSQWWHXSA-N
XLogP3.08
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-[[(2R)-2-amino-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 59200550
(1R)-2-[[(2R)-2-amino-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]disulfanyl]-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 90193577
3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole
CID 134535290
3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole
CID 139532158
3-(1-Isothiocyanatoethyl)-5-methyl-1,2,4-oxadiazole
CID 139532159
N-methoxy-1,1-bis(5-methyl-1,2,4-oxadiazol-3-yl)methanimine
CID 139700017
5-[(1R)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole;5-[(1S)-1-isothiocyanatoethyl]-3-methyl-1,2,4-oxadiazole
CID 157433376
(1S)-2-[[(S)-amino-(3-methyl-1,2,4-oxadiazol-5-yl)methyl]disulfanyl]-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 44518989
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 51108265
5-Ethyl-3-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 56804687
(1S)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 94812095
(1R)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 94812096

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole (CID 160518910) is 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole is Cc1nc([C@@H](C)N=C=S)no1.Cc1nc([C@H](C)N=C=S)no1.
What is the InChIKey of 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is QTZZPXRBCOATJQ-KRSQWWHXSA-N. The full InChI is InChI=1S/2C6H7N3OS/c2*1-4(7-3-11)6-8-5(2)10-9-6/h2*4H,1-2H3/t2*4-/m10/s1.
What are the key properties of 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole?
3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 338.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole;3-[(1S)-1-isothiocyanatoethyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 160518910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).