[amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium

C9H16N3OS+ — CID 172735906

IUPAC[amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium
SMILESCC(C)(C)c1cnc(CSC(N)=[NH2+])o1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)6-4-12-7(13-6)5-14-8(10)11/h4H,5H2,1-3H3,(H3,10,11)/p+1
InChIKeyRHSQSEDOPLDGMY-UHFFFAOYSA-O
MW214.31 g/mol
LogP0.28
Rot. Bonds2

About [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium

[amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium (PubChem CID 172735906) has the molecular formula C9H16N3OS+ and a molecular weight of 214.31 g/mol. Its IUPAC name is [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium
PubChem CID172735906
Molecular FormulaC9H16N3OS+
Molecular Weight214.31 g/mol
Exact Mass214.10
IUPAC Name[amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium
SMILESCC(C)(C)c1cnc(CSC(N)=[NH2+])o1
InChIInChI=1S/C9H15N3OS/c1-9(2,3)6-4-12-7(13-6)5-14-8(10)11/h4H,5H2,1-3H3,(H3,10,11)/p+1
InChIKeyRHSQSEDOPLDGMY-UHFFFAOYSA-O
XLogP0.28
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium (CID 172735906) is [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium is CC(C)(C)c1cnc(CSC(N)=[NH2+])o1.
What is the InChIKey of [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium?
The InChIKey is RHSQSEDOPLDGMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N3OS/c1-9(2,3)6-4-12-7(13-6)5-14-8(10)11/h4H,5H2,1-3H3,(H3,10,11)/p+1.
What are the key properties of [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium?
[amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium has a molecular weight of 214.31 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 172735906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).