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

C12H13F3N6OS2 — CID 3845539

IUPAC1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C12H13F3N6OS2/c1-3-16-10(23)19-18-9(22)7-5-24-11(17-7)21-8(12(13,14)15)4-6(2)20-21/h4-5H,3H2,1-2H3,(H,18,22)(H2,16,19,23)
InChIKeyPMODQEVPBHWMBZ-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.78
Rot. Bonds3

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

1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (PubChem CID 3845539) has the molecular formula C12H13F3N6OS2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
PubChem CID3845539
Molecular FormulaC12H13F3N6OS2
Molecular Weight378.41 g/mol
Exact Mass378.05
IUPAC Name1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIInChI=1S/C12H13F3N6OS2/c1-3-16-10(23)19-18-9(22)7-5-24-11(17-7)21-8(12(13,14)15)4-6(2)20-21/h4-5H,3H2,1-2H3,(H,18,22)(H2,16,19,23)
InChIKeyPMODQEVPBHWMBZ-UHFFFAOYSA-N
XLogP1.78
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.78
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea (CID 3845539) is 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is CCNC(=S)NNC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
The InChIKey is PMODQEVPBHWMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6OS2/c1-3-16-10(23)19-18-9(22)7-5-24-11(17-7)21-8(12(13,14)15)4-6(2)20-21/h4-5H,3H2,1-2H3,(H,18,22)(H2,16,19,23).
What are the key properties of 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea?
1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea has a molecular weight of 378.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]amino]thiourea is sourced from PubChem (CID 3845539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).