1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea

C9H14F2N4O2S — CID 111926151

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)(CCO)NC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H14F2N4O2S/c1-9(2,3-4-16)13-7(17)12-8-15-14-6(18-8)5(10)11/h5,16H,3-4H2,1-2H3,(H2,12,13,15,17)
InChIKeyMPFOBGLSMUALTQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.76
Rot. Bonds5

About 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea (PubChem CID 111926151) has the molecular formula C9H14F2N4O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
PubChem CID111926151
Molecular FormulaC9H14F2N4O2S
Molecular Weight280.30 g/mol
Exact Mass280.08
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea
SMILESCC(C)(CCO)NC(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H14F2N4O2S/c1-9(2,3-4-16)13-7(17)12-8-15-14-6(18-8)5(10)11/h5,16H,3-4H2,1-2H3,(H2,12,13,15,17)
InChIKeyMPFOBGLSMUALTQ-UHFFFAOYSA-N
XLogP1.76
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea (CID 111926151) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea is CC(C)(CCO)NC(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
The InChIKey is MPFOBGLSMUALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O2S/c1-9(2,3-4-16)13-7(17)12-8-15-14-6(18-8)5(10)11/h5,16H,3-4H2,1-2H3,(H2,12,13,15,17).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(4-hydroxy-2-methylbutan-2-yl)urea has a molecular weight of 280.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 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-(4-hydroxy-2-methylbutan-2-yl)urea is sourced from PubChem (CID 111926151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).