1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea

C12H15F2N5OS — CID 71991741

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea
SMILESCCc1csc(NC(=O)N(C)Cc2nccn2C(F)F)n1
InChIInChI=1S/C12H15F2N5OS/c1-3-8-7-21-11(16-8)17-12(20)18(2)6-9-15-4-5-19(9)10(13)14/h4-5,7,10H,3,6H2,1-2H3,(H,16,17,20)
InChIKeyJNROGSBGTRMTSS-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.96
Rot. Bonds5

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea (PubChem CID 71991741) has the molecular formula C12H15F2N5OS and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea
PubChem CID71991741
Molecular FormulaC12H15F2N5OS
Molecular Weight315.35 g/mol
Exact Mass315.10
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea
SMILESCCc1csc(NC(=O)N(C)Cc2nccn2C(F)F)n1
InChIInChI=1S/C12H15F2N5OS/c1-3-8-7-21-11(16-8)17-12(20)18(2)6-9-15-4-5-19(9)10(13)14/h4-5,7,10H,3,6H2,1-2H3,(H,16,17,20)
InChIKeyJNROGSBGTRMTSS-UHFFFAOYSA-N
XLogP2.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea (CID 71991741) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea is CCc1csc(NC(=O)N(C)Cc2nccn2C(F)F)n1.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea?
The InChIKey is JNROGSBGTRMTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5OS/c1-3-8-7-21-11(16-8)17-12(20)18(2)6-9-15-4-5-19(9)10(13)14/h4-5,7,10H,3,6H2,1-2H3,(H,16,17,20).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea has a molecular weight of 315.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 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-(4-ethyl-1,3-thiazol-2-yl)-1-methylurea is sourced from PubChem (CID 71991741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).