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

C11H11FN6OS — CID 83083571

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H11FN6OS/c12-7-3-1-6(2-4-7)9-16-8(18-19-9)5-20-11(15)17-10(13)14/h1-4H,5H2,(H5,13,14,15,17)
InChIKeyCSYMUVJGIXOGHD-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.32
Rot. Bonds3

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

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083571) has the molecular formula C11H11FN6OS and a molecular weight of 294.32 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083571
Molecular FormulaC11H11FN6OS
Molecular Weight294.32 g/mol
Exact Mass294.07
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C11H11FN6OS/c12-7-3-1-6(2-4-7)9-16-8(18-19-9)5-20-11(15)17-10(13)14/h1-4H,5H2,(H5,13,14,15,17)
InChIKeyCSYMUVJGIXOGHD-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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Related Compounds

[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl N-(diaminomethylidene)carbamimidothioate
CID 83082863
2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66217891
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083192
(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213199
(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83183620
methyl (3S)-3-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butanoate
CID 96503422
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082281
2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]guanidine
CID 110935522
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083139
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55999690

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate (CID 83083571) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is CSYMUVJGIXOGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN6OS/c12-7-3-1-6(2-4-7)9-16-8(18-19-9)5-20-11(15)17-10(13)14/h1-4H,5H2,(H5,13,14,15,17).
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-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)-1,2,4-oxadiazol-3-yl]methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).