N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide

C13H15F3N6OS — CID 72946140

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)/N=C(\NC(=O)c1nccs1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C13H15F3N6OS/c1-12(2,3)20-11(19-9(23)10-17-4-5-24-10)18-8-6-7(21-22-8)13(14,15)16/h4-6H,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyJOMNOYJRGVUKPE-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.88
Rot. Bonds2

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide (PubChem CID 72946140) has the molecular formula C13H15F3N6OS and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide
PubChem CID72946140
Molecular FormulaC13H15F3N6OS
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)/N=C(\NC(=O)c1nccs1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C13H15F3N6OS/c1-12(2,3)20-11(19-9(23)10-17-4-5-24-10)18-8-6-7(21-22-8)13(14,15)16/h4-6H,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyJOMNOYJRGVUKPE-UHFFFAOYSA-N
XLogP2.88
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide (CID 72946140) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide is CC(C)(C)/N=C(\NC(=O)c1nccs1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide?
The InChIKey is JOMNOYJRGVUKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6OS/c1-12(2,3)20-11(19-9(23)10-17-4-5-24-10)18-8-6-7(21-22-8)13(14,15)16/h4-6H,1-3H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 72946140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).