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

C11H11F3N6OS2 — CID 1477861

IUPAC1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C11H11F3N6OS2/c1-5-3-7(11(12,13)14)20(19-5)10-16-6(4-23-10)8(21)17-18-9(22)15-2/h3-4H,1-2H3,(H,17,21)(H2,15,18,22)
InChIKeyCHILMYNNAPAXSW-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.39
Rot. Bonds2

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

1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (PubChem CID 1477861) has the molecular formula C11H11F3N6OS2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
PubChem CID1477861
Molecular FormulaC11H11F3N6OS2
Molecular Weight364.38 g/mol
Exact Mass364.04
IUPAC Name1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C11H11F3N6OS2/c1-5-3-7(11(12,13)14)20(19-5)10-16-6(4-23-10)8(21)17-18-9(22)15-2/h3-4H,1-2H3,(H,17,21)(H2,15,18,22)
InChIKeyCHILMYNNAPAXSW-UHFFFAOYSA-N
XLogP1.39
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
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-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (CID 1477861) is 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is CNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The InChIKey is CHILMYNNAPAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6OS2/c1-5-3-7(11(12,13)14)20(19-5)10-16-6(4-23-10)8(21)17-18-9(22)15-2/h3-4H,1-2H3,(H,17,21)(H2,15,18,22).
What are the key properties of 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
1-methyl-3-[[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 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is sourced from PubChem (CID 1477861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).