[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate

C11H11FN6OS — CID 83082863

IUPAC[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C11H11FN6OS/c12-7-3-1-6(2-4-7)9-18-17-8(19-9)5-20-11(15)16-10(13)14/h1-4H,5H2,(H5,13,14,15,16)
InChIKeyZRQQZZPWCCEDMG-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.32
Rot. Bonds3

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

[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082863) has the molecular formula C11H11FN6OS and a molecular weight of 294.32 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082863
Molecular FormulaC11H11FN6OS
Molecular Weight294.32 g/mol
Exact Mass294.07
IUPAC Name[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C11H11FN6OS/c12-7-3-1-6(2-4-7)9-18-17-8(19-9)5-20-11(15)16-10(13)14/h1-4H,5H2,(H5,13,14,15,16)
InChIKeyZRQQZZPWCCEDMG-UHFFFAOYSA-N
XLogP1.32
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.32
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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate (CID 83082863) is [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is ZRQQZZPWCCEDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN6OS/c12-7-3-1-6(2-4-7)9-18-17-8(19-9)5-20-11(15)16-10(13)14/h1-4H,5H2,(H5,13,14,15,16).
What are the key properties of [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate?
[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 294.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).