(3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane

C8H13N3S — CID 144894451

IUPAC(3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane
SMILESCC.N#CC[C@H](N)c1ccns1
InChIInChI=1S/C6H7N3S.C2H6/c7-3-1-5(8)6-2-4-9-10-6;1-2/h2,4-5H,1,8H2;1-2H3/t5-;/m0./s1
InChIKeyLXPXWQHTHXBXFB-JEDNCBNOSA-N
MW183.28 g/mol
LogP2.08
Rot. Bonds2

About (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane

(3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane (PubChem CID 144894451) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane.

Molecular Properties

Compound Name(3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane
PubChem CID144894451
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name(3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane
SMILESCC.N#CC[C@H](N)c1ccns1
InChIInChI=1S/C6H7N3S.C2H6/c7-3-1-5(8)6-2-4-9-10-6;1-2/h2,4-5H,1,8H2;1-2H3/t5-;/m0./s1
InChIKeyLXPXWQHTHXBXFB-JEDNCBNOSA-N
XLogP2.08
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane?
The IUPAC name of (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane (CID 144894451) is (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane.
What is the SMILES notation for (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane?
The canonical SMILES for (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane is CC.N#CC[C@H](N)c1ccns1.
What is the InChIKey of (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane?
The InChIKey is LXPXWQHTHXBXFB-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H7N3S.C2H6/c7-3-1-5(8)6-2-4-9-10-6;1-2/h2,4-5H,1,8H2;1-2H3/t5-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane?
(3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane has a molecular weight of 183.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(1,2-thiazol-5-yl)propanenitrile;ethane is sourced from PubChem (CID 144894451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).