1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea

C13H17F2N5OS — CID 75504525

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(C(C)CNC(=O)NCc2nccn2C(F)F)n1
InChIInChI=1S/C13H17F2N5OS/c1-8(11-19-9(2)7-22-11)5-17-13(21)18-6-10-16-3-4-20(10)12(14)15/h3-4,7-8,12H,5-6H2,1-2H3,(H2,17,18,21)
InChIKeySSDUBQAWMAIFSN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.65
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 75504525) has the molecular formula C13H17F2N5OS and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID75504525
Molecular FormulaC13H17F2N5OS
Molecular Weight329.38 g/mol
Exact Mass329.11
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(C(C)CNC(=O)NCc2nccn2C(F)F)n1
InChIInChI=1S/C13H17F2N5OS/c1-8(11-19-9(2)7-22-11)5-17-13(21)18-6-10-16-3-4-20(10)12(14)15/h3-4,7-8,12H,5-6H2,1-2H3,(H2,17,18,21)
InChIKeySSDUBQAWMAIFSN-UHFFFAOYSA-N
XLogP2.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea (CID 75504525) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea is Cc1csc(C(C)CNC(=O)NCc2nccn2C(F)F)n1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The InChIKey is SSDUBQAWMAIFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5OS/c1-8(11-19-9(2)7-22-11)5-17-13(21)18-6-10-16-3-4-20(10)12(14)15/h3-4,7-8,12H,5-6H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 329.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methyl-1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 75504525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).