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

C9H16N6OS — CID 83083506

IUPAC(3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1nc(CCCC)no1
InChIInChI=1S/C9H16N6OS/c1-2-3-4-6-13-7(16-15-6)5-17-9(12)14-8(10)11/h2-5H2,1H3,(H5,10,11,12,14)
InChIKeyPVCDKFQAKKWQBZ-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.85
Rot. Bonds5

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

(3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083506) has the molecular formula C9H16N6OS and a molecular weight of 256.33 g/mol. Its IUPAC name is (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083506
Molecular FormulaC9H16N6OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name(3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1nc(CCCC)no1
InChIInChI=1S/C9H16N6OS/c1-2-3-4-6-13-7(16-15-6)5-17-9(12)14-8(10)11/h2-5H2,1H3,(H5,10,11,12,14)
InChIKeyPVCDKFQAKKWQBZ-UHFFFAOYSA-N
XLogP0.85
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.85
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 (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83083506) is (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1nc(CCCC)no1.
What is the InChIKey of (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is PVCDKFQAKKWQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6OS/c1-2-3-4-6-13-7(16-15-6)5-17-9(12)14-8(10)11/h2-5H2,1H3,(H5,10,11,12,14).
What are the key properties of (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 256.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).