3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine

C9H14N2OS — CID 129060072

IUPAC3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine
SMILESCCCC1OC1NCc1nccs1
InChIInChI=1S/C9H14N2OS/c1-2-3-7-9(12-7)11-6-8-10-4-5-13-8/h4-5,7,9,11H,2-3,6H2,1H3
InChIKeyDWDCNMNCMBMQBR-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.76
Rot. Bonds5

About 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine

3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine (PubChem CID 129060072) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine.

Molecular Properties

Compound Name3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine
PubChem CID129060072
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine
SMILESCCCC1OC1NCc1nccs1
InChIInChI=1S/C9H14N2OS/c1-2-3-7-9(12-7)11-6-8-10-4-5-13-8/h4-5,7,9,11H,2-3,6H2,1H3
InChIKeyDWDCNMNCMBMQBR-UHFFFAOYSA-N
XLogP1.76
TPSA37.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine?
The IUPAC name of 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine (CID 129060072) is 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine.
What is the SMILES notation for 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine?
The canonical SMILES for 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine is CCCC1OC1NCc1nccs1.
What is the InChIKey of 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine?
The InChIKey is DWDCNMNCMBMQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-7-9(12-7)11-6-8-10-4-5-13-8/h4-5,7,9,11H,2-3,6H2,1H3.
What are the key properties of 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine?
3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine has a molecular weight of 198.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-N-(1,3-thiazol-2-ylmethyl)oxiran-2-amine is sourced from PubChem (CID 129060072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).