1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C11H13F3N6OS — CID 71857842

IUPAC1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCNc1nc(CNC(=O)Nc2cnn(CC(F)(F)F)c2)cs1
InChIInChI=1S/C11H13F3N6OS/c1-15-10-19-8(5-22-10)2-16-9(21)18-7-3-17-20(4-7)6-11(12,13)14/h3-5H,2,6H2,1H3,(H,15,19)(H2,16,18,21)
InChIKeyYVXJZDUKWBLLNL-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.27
Rot. Bonds5

About 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 71857842) has the molecular formula C11H13F3N6OS and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID71857842
Molecular FormulaC11H13F3N6OS
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCNc1nc(CNC(=O)Nc2cnn(CC(F)(F)F)c2)cs1
InChIInChI=1S/C11H13F3N6OS/c1-15-10-19-8(5-22-10)2-16-9(21)18-7-3-17-20(4-7)6-11(12,13)14/h3-5H,2,6H2,1H3,(H,15,19)(H2,16,18,21)
InChIKeyYVXJZDUKWBLLNL-UHFFFAOYSA-N
XLogP2.27
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 71857842) is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is CNc1nc(CNC(=O)Nc2cnn(CC(F)(F)F)c2)cs1.
What is the InChIKey of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is YVXJZDUKWBLLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6OS/c1-15-10-19-8(5-22-10)2-16-9(21)18-7-3-17-20(4-7)6-11(12,13)14/h3-5H,2,6H2,1H3,(H,15,19)(H2,16,18,21).
What are the key properties of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 334.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 71857842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).