2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile

C9H11N3S2 — CID 63906378

IUPAC2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
SMILESN#CC(N)(CSc1nccs1)C1CC1
InChIInChI=1S/C9H11N3S2/c10-5-9(11,7-1-2-7)6-14-8-12-3-4-13-8/h3-4,7H,1-2,6,11H2
InChIKeyAGNDLGOYOBCBQN-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.87
Rot. Bonds4

About 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile

2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile (PubChem CID 63906378) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
PubChem CID63906378
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
SMILESN#CC(N)(CSc1nccs1)C1CC1
InChIInChI=1S/C9H11N3S2/c10-5-9(11,7-1-2-7)6-14-8-12-3-4-13-8/h3-4,7H,1-2,6,11H2
InChIKeyAGNDLGOYOBCBQN-UHFFFAOYSA-N
XLogP1.87
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile (CID 63906378) is 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile is N#CC(N)(CSc1nccs1)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
The InChIKey is AGNDLGOYOBCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c10-5-9(11,7-1-2-7)6-14-8-12-3-4-13-8/h3-4,7H,1-2,6,11H2.
What are the key properties of 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile has a molecular weight of 225.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile is sourced from PubChem (CID 63906378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).