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

C14H17F2N5OS — CID 71867896

IUPAC3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
SMILESCN(Cc1nccn1C(F)F)C(=O)NC(c1nccs1)C1CC1
InChIInChI=1S/C14H17F2N5OS/c1-20(8-10-17-4-6-21(10)13(15)16)14(22)19-11(9-2-3-9)12-18-5-7-23-12/h4-7,9,11,13H,2-3,8H2,1H3,(H,19,22)
InChIKeyUDNFCMKWMNZEAV-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.03
Rot. Bonds6

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

3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea (PubChem CID 71867896) has the molecular formula C14H17F2N5OS and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
PubChem CID71867896
Molecular FormulaC14H17F2N5OS
Molecular Weight341.39 g/mol
Exact Mass341.11
IUPAC Name3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea
SMILESCN(Cc1nccn1C(F)F)C(=O)NC(c1nccs1)C1CC1
InChIInChI=1S/C14H17F2N5OS/c1-20(8-10-17-4-6-21(10)13(15)16)14(22)19-11(9-2-3-9)12-18-5-7-23-12/h4-7,9,11,13H,2-3,8H2,1H3,(H,19,22)
InChIKeyUDNFCMKWMNZEAV-UHFFFAOYSA-N
XLogP3.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea (CID 71867896) is 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea is CN(Cc1nccn1C(F)F)C(=O)NC(c1nccs1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
The InChIKey is UDNFCMKWMNZEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5OS/c1-20(8-10-17-4-6-21(10)13(15)16)14(22)19-11(9-2-3-9)12-18-5-7-23-12/h4-7,9,11,13H,2-3,8H2,1H3,(H,19,22).
What are the key properties of 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea?
3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea has a molecular weight of 341.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(1,3-thiazol-2-yl)methyl]-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 71867896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).