1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea

C12H15F2N5OS — CID 56781524

IUPAC1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
SMILESCC(NC(=O)NCCc1nccn1C(F)F)c1nccs1
InChIInChI=1S/C12H15F2N5OS/c1-8(10-16-5-7-21-10)18-12(20)17-3-2-9-15-4-6-19(9)11(13)14/h4-8,11H,2-3H2,1H3,(H2,17,18,20)
InChIKeyNPNUQCKWLLXSOF-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.34
Rot. Bonds6

About 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea

1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea (PubChem CID 56781524) has the molecular formula C12H15F2N5OS and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
PubChem CID56781524
Molecular FormulaC12H15F2N5OS
Molecular Weight315.35 g/mol
Exact Mass315.10
IUPAC Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea
SMILESCC(NC(=O)NCCc1nccn1C(F)F)c1nccs1
InChIInChI=1S/C12H15F2N5OS/c1-8(10-16-5-7-21-10)18-12(20)17-3-2-9-15-4-6-19(9)11(13)14/h4-8,11H,2-3H2,1H3,(H2,17,18,20)
InChIKeyNPNUQCKWLLXSOF-UHFFFAOYSA-N
XLogP2.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea (CID 56781524) is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea is CC(NC(=O)NCCc1nccn1C(F)F)c1nccs1.
What is the InChIKey of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is NPNUQCKWLLXSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5OS/c1-8(10-16-5-7-21-10)18-12(20)17-3-2-9-15-4-6-19(9)11(13)14/h4-8,11H,2-3H2,1H3,(H2,17,18,20).
What are the key properties of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea?
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 315.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-[1-(1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 56781524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).