3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea

C9H17N5O2S — CID 57130338

IUPAC3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCNCCc1cnc(N)o1
InChIInChI=1S/C9H17N5O2S/c1-14(17)9(15)12-5-4-11-3-2-7-6-13-8(10)16-7/h6,11,17H,2-5H2,1H3,(H2,10,13)(H,12,15)
InChIKeyAJDOVTRDSVMRIX-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.12
Rot. Bonds6

About 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea

3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea (PubChem CID 57130338) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea.

Molecular Properties

Compound Name3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea
PubChem CID57130338
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea
SMILESCN(S)C(=O)NCCNCCc1cnc(N)o1
InChIInChI=1S/C9H17N5O2S/c1-14(17)9(15)12-5-4-11-3-2-7-6-13-8(10)16-7/h6,11,17H,2-5H2,1H3,(H2,10,13)(H,12,15)
InChIKeyAJDOVTRDSVMRIX-UHFFFAOYSA-N
XLogP-0.12
TPSA96.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea?
The IUPAC name of 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea (CID 57130338) is 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea.
What is the SMILES notation for 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea?
The canonical SMILES for 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea is CN(S)C(=O)NCCNCCc1cnc(N)o1.
What is the InChIKey of 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea?
The InChIKey is AJDOVTRDSVMRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-14(17)9(15)12-5-4-11-3-2-7-6-13-8(10)16-7/h6,11,17H,2-5H2,1H3,(H2,10,13)(H,12,15).
What are the key properties of 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea?
3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea has a molecular weight of 259.33 g/mol, XLogP of -0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-amino-1,3-oxazol-5-yl)ethylamino]ethyl]-1-methyl-1-sulfanylurea is sourced from PubChem (CID 57130338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).