S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide

C12H14BrN3O2S — CID 89351154

IUPACS-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide
SMILESBr.CCc1nc(-c2cccc(CSC(N)=O)c2)no1
InChIInChI=1S/C12H13N3O2S.BrH/c1-2-10-14-11(15-17-10)9-5-3-4-8(6-9)7-18-12(13)16;/h3-6H,2,7H2,1H3,(H2,13,16);1H
InChIKeyGSRAITQBSAYCRJ-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.19
Rot. Bonds4

About S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide

S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide (PubChem CID 89351154) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide.

Molecular Properties

Compound NameS-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide
PubChem CID89351154
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC NameS-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide
SMILESBr.CCc1nc(-c2cccc(CSC(N)=O)c2)no1
InChIInChI=1S/C12H13N3O2S.BrH/c1-2-10-14-11(15-17-10)9-5-3-4-8(6-9)7-18-12(13)16;/h3-6H,2,7H2,1H3,(H2,13,16);1H
InChIKeyGSRAITQBSAYCRJ-UHFFFAOYSA-N
XLogP3.19
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 136562024
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
acetamide;[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151193
[3-[3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117312143
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanehydrazide
CID 67071022
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 19328743
1-[3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1-methylurea
CID 117370015
N-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 53041688
1-N-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 166328689
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
2-[[4-amino-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 55483409

Frequently Asked Questions

What is the IUPAC name of S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide?
The IUPAC name of S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide (CID 89351154) is S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide.
What is the SMILES notation for S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide?
The canonical SMILES for S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide is Br.CCc1nc(-c2cccc(CSC(N)=O)c2)no1.
What is the InChIKey of S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide?
The InChIKey is GSRAITQBSAYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S.BrH/c1-2-10-14-11(15-17-10)9-5-3-4-8(6-9)7-18-12(13)16;/h3-6H,2,7H2,1H3,(H2,13,16);1H.
What are the key properties of S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide?
S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide has a molecular weight of 344.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]methyl] carbamothioate;hydrobromide is sourced from PubChem (CID 89351154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).