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

C9H10N6OS2 — CID 83083192

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nc(-c2ccsc2)no1
InChIInChI=1S/C9H10N6OS2/c10-8(11)14-9(12)18-4-6-13-7(15-16-6)5-1-2-17-3-5/h1-3H,4H2,(H5,10,11,12,14)
InChIKeyUTUUOUJEGIGHMC-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.24
Rot. Bonds3

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

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083192) has the molecular formula C9H10N6OS2 and a molecular weight of 282.35 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083192
Molecular FormulaC9H10N6OS2
Molecular Weight282.35 g/mol
Exact Mass282.04
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1nc(-c2ccsc2)no1
InChIInChI=1S/C9H10N6OS2/c10-8(11)14-9(12)18-4-6-13-7(15-16-6)5-1-2-17-3-5/h1-3H,4H2,(H5,10,11,12,14)
InChIKeyUTUUOUJEGIGHMC-UHFFFAOYSA-N
XLogP1.24
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 43249554
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 54908982
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-ol
CID 65417069
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 43241506
3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
CID 66229781
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759
2-(methylsulfanylmethyl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18129305
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methyl carbamimidothioate
CID 97057642
2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17394352
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
CID 24520869
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083139

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083192) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1nc(-c2ccsc2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is UTUUOUJEGIGHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6OS2/c10-8(11)14-9(12)18-4-6-13-7(15-16-6)5-1-2-17-3-5/h1-3H,4H2,(H5,10,11,12,14).
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 282.35 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).