(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

C7H12N6OS — CID 83083139

IUPAC(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1nnc(CC)o1
InChIInChI=1S/C7H12N6OS/c1-2-4-12-13-5(14-4)3-15-7(10)11-6(8)9/h2-3H2,1H3,(H5,8,9,10,11)
InChIKeyKXHIYMGIOPIXSQ-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.07
Rot. Bonds3

About (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083139) has the molecular formula C7H12N6OS and a molecular weight of 228.28 g/mol. Its IUPAC name is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083139
Molecular FormulaC7H12N6OS
Molecular Weight228.28 g/mol
Exact Mass228.08
IUPAC Name(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1nnc(CC)o1
InChIInChI=1S/C7H12N6OS/c1-2-4-12-13-5(14-4)3-15-7(10)11-6(8)9/h2-3H2,1H3,(H5,8,9,10,11)
InChIKeyKXHIYMGIOPIXSQ-UHFFFAOYSA-N
XLogP0.07
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
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 (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083139) is (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1nnc(CC)o1.
What is the InChIKey of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is KXHIYMGIOPIXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N6OS/c1-2-4-12-13-5(14-4)3-15-7(10)11-6(8)9/h2-3H2,1H3,(H5,8,9,10,11).
What are the key properties of (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 228.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).