(5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

C10H17N5OS — CID 83082598

IUPAC(5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C10H17N5OS/c1-10(2,3)6-4-14-7(16-6)5-17-9(13)15-8(11)12/h4H,5H2,1-3H3,(H5,11,12,13,15)
InChIKeyBGSHYWQWUVRFFF-UHFFFAOYSA-N
MW255.35 g/mol
LogP1.41
Rot. Bonds2

About (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate

(5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082598) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082598
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name(5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C10H17N5OS/c1-10(2,3)6-4-14-7(16-6)5-17-9(13)15-8(11)12/h4H,5H2,1-3H3,(H5,11,12,13,15)
InChIKeyBGSHYWQWUVRFFF-UHFFFAOYSA-N
XLogP1.41
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83082598) is (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ncc(C(C)(C)C)o1.
What is the InChIKey of (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is BGSHYWQWUVRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-10(2,3)6-4-14-7(16-6)5-17-9(13)15-8(11)12/h4H,5H2,1-3H3,(H5,11,12,13,15).
What are the key properties of (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate?
(5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 255.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3-oxazol-2-yl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).