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

C8H9F3N4S — CID 103383850

IUPAC3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C8H9F3N4S/c9-8(10,11)2-1-3-14-7-5(4-12)6(13)15-16-7/h14H,1-3H2,(H2,13,15)
InChIKeyYOMOBBFJEDFACY-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.35
Rot. Bonds4

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

3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 103383850) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
PubChem CID103383850
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C8H9F3N4S/c9-8(10,11)2-1-3-14-7-5(4-12)6(13)15-16-7/h14H,1-3H2,(H2,13,15)
InChIKeyYOMOBBFJEDFACY-UHFFFAOYSA-N
XLogP2.35
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile (CID 103383850) is 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(N)nsc1NCCCC(F)(F)F.
What is the InChIKey of 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is YOMOBBFJEDFACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c9-8(10,11)2-1-3-14-7-5(4-12)6(13)15-16-7/h14H,1-3H2,(H2,13,15).
What are the key properties of 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile?
3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 250.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 103383850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).