3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile

C10H14N4OS — CID 106412796

IUPAC3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile
SMILESC=CCCOCCNc1snc(N)c1C#N
InChIInChI=1S/C10H14N4OS/c1-2-3-5-15-6-4-13-10-8(7-11)9(12)14-16-10/h2,13H,1,3-6H2,(H2,12,14)
InChIKeyTVDGETFYKUXTSJ-UHFFFAOYSA-N
MW238.32 g/mol
LogP1.60
Rot. Bonds7

About 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile

3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 106412796) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID106412796
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile
SMILESC=CCCOCCNc1snc(N)c1C#N
InChIInChI=1S/C10H14N4OS/c1-2-3-5-15-6-4-13-10-8(7-11)9(12)14-16-10/h2,13H,1,3-6H2,(H2,12,14)
InChIKeyTVDGETFYKUXTSJ-UHFFFAOYSA-N
XLogP1.60
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile (CID 106412796) is 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile is C=CCCOCCNc1snc(N)c1C#N.
What is the InChIKey of 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is TVDGETFYKUXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c1-2-3-5-15-6-4-13-10-8(7-11)9(12)14-16-10/h2,13H,1,3-6H2,(H2,12,14).
What are the key properties of 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile?
3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 238.32 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 106412796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).