3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea

C13H17F2N5O2S — CID 71921681

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea
SMILESCN(C)CCN(Cc1ccco1)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C13H17F2N5O2S/c1-19(2)5-6-20(8-9-4-3-7-22-9)13(21)16-12-18-17-11(23-12)10(14)15/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18,21)
InChIKeyPPAUHZFERWOYHE-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.66
Rot. Bonds7

About 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea (PubChem CID 71921681) has the molecular formula C13H17F2N5O2S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea
PubChem CID71921681
Molecular FormulaC13H17F2N5O2S
Molecular Weight345.38 g/mol
Exact Mass345.11
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea
SMILESCN(C)CCN(Cc1ccco1)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C13H17F2N5O2S/c1-19(2)5-6-20(8-9-4-3-7-22-9)13(21)16-12-18-17-11(23-12)10(14)15/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18,21)
InChIKeyPPAUHZFERWOYHE-UHFFFAOYSA-N
XLogP2.66
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea (CID 71921681) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea is CN(C)CCN(Cc1ccco1)C(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea?
The InChIKey is PPAUHZFERWOYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5O2S/c1-19(2)5-6-20(8-9-4-3-7-22-9)13(21)16-12-18-17-11(23-12)10(14)15/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18,21).
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea has a molecular weight of 345.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)urea is sourced from PubChem (CID 71921681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).