1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea

C10H14F2N4O2S — CID 75381437

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea
SMILESC=C(C)COCCNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C10H14F2N4O2S/c1-6(2)5-18-4-3-13-9(17)14-10-16-15-8(19-10)7(11)12/h7H,1,3-5H2,2H3,(H2,13,14,16,17)
InChIKeyIBMDYMZLRIQXOG-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.19
Rot. Bonds7

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea (PubChem CID 75381437) has the molecular formula C10H14F2N4O2S and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea
PubChem CID75381437
Molecular FormulaC10H14F2N4O2S
Molecular Weight292.31 g/mol
Exact Mass292.08
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea
SMILESC=C(C)COCCNC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C10H14F2N4O2S/c1-6(2)5-18-4-3-13-9(17)14-10-16-15-8(19-10)7(11)12/h7H,1,3-5H2,2H3,(H2,13,14,16,17)
InChIKeyIBMDYMZLRIQXOG-UHFFFAOYSA-N
XLogP2.19
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea (CID 75381437) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea is C=C(C)COCCNC(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
The InChIKey is IBMDYMZLRIQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N4O2S/c1-6(2)5-18-4-3-13-9(17)14-10-16-15-8(19-10)7(11)12/h7H,1,3-5H2,2H3,(H2,13,14,16,17).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea has a molecular weight of 292.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea is sourced from PubChem (CID 75381437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).