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

C7H7F3N4S — CID 103380139

IUPAC3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCC(F)(F)F
InChIInChI=1S/C7H7F3N4S/c8-7(9,10)1-2-13-6-4(3-11)5(12)14-15-6/h13H,1-2H2,(H2,12,14)
InChIKeyPIUOVEREZHRFAP-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.96
Rot. Bonds3

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

3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 103380139) has the molecular formula C7H7F3N4S and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile
PubChem CID103380139
Molecular FormulaC7H7F3N4S
Molecular Weight236.22 g/mol
Exact Mass236.03
IUPAC Name3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCC(F)(F)F
InChIInChI=1S/C7H7F3N4S/c8-7(9,10)1-2-13-6-4(3-11)5(12)14-15-6/h13H,1-2H2,(H2,12,14)
InChIKeyPIUOVEREZHRFAP-UHFFFAOYSA-N
XLogP1.96
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile (CID 103380139) is 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(N)nsc1NCCC(F)(F)F.
What is the InChIKey of 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is PIUOVEREZHRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4S/c8-7(9,10)1-2-13-6-4(3-11)5(12)14-15-6/h13H,1-2H2,(H2,12,14).
What are the key properties of 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile?
3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 236.22 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 103380139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).