1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea

C11H11F3N6OS2 — CID 20850853

IUPAC1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NN(C)C(N)=S)cs2)n1
InChIInChI=1S/C11H11F3N6OS2/c1-5-3-7(11(12,13)14)20(17-5)10-16-6(4-23-10)8(21)18-19(2)9(15)22/h3-4H,1-2H3,(H2,15,22)(H,18,21)
InChIKeyQADJSWUFCSAHRS-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.48
Rot. Bonds2

About 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea

1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (PubChem CID 20850853) has the molecular formula C11H11F3N6OS2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
PubChem CID20850853
Molecular FormulaC11H11F3N6OS2
Molecular Weight364.38 g/mol
Exact Mass364.04
IUPAC Name1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NN(C)C(N)=S)cs2)n1
InChIInChI=1S/C11H11F3N6OS2/c1-5-3-7(11(12,13)14)20(17-5)10-16-6(4-23-10)8(21)18-19(2)9(15)22/h3-4H,1-2H3,(H2,15,22)(H,18,21)
InChIKeyQADJSWUFCSAHRS-UHFFFAOYSA-N
XLogP1.48
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The IUPAC name of 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (CID 20850853) is 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NN(C)C(N)=S)cs2)n1.
What is the InChIKey of 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The InChIKey is QADJSWUFCSAHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6OS2/c1-5-3-7(11(12,13)14)20(17-5)10-16-6(4-23-10)8(21)18-19(2)9(15)22/h3-4H,1-2H3,(H2,15,22)(H,18,21).
What are the key properties of 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea has a molecular weight of 364.38 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is sourced from PubChem (CID 20850853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).