3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea

C9H14F2N4O2S — CID 111926150

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H14F2N4O2S/c1-9(2,17)4-15(3)8(16)12-7-14-13-6(18-7)5(10)11/h5,17H,4H2,1-3H3,(H,12,14,16)
InChIKeyRMXCMZVANPMTSN-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.71
Rot. Bonds4

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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (PubChem CID 111926150) has the molecular formula C9H14F2N4O2S and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
PubChem CID111926150
Molecular FormulaC9H14F2N4O2S
Molecular Weight280.30 g/mol
Exact Mass280.08
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
SMILESCN(CC(C)(C)O)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C9H14F2N4O2S/c1-9(2,17)4-15(3)8(16)12-7-14-13-6(18-7)5(10)11/h5,17H,4H2,1-3H3,(H,12,14,16)
InChIKeyRMXCMZVANPMTSN-UHFFFAOYSA-N
XLogP1.71
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120642
methyl 2-[2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]acetate
CID 126807007
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423985
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[5-(2-methylphenyl)-1,3-thiazol-2-yl]urea
CID 111926763
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-ynamide
CID 130744096
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(methylamino)butanamide
CID 119745205
4-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]pentanamide;hydrochloride
CID 120561104
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 75505091
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
CID 156738047
3-[2,6-di(propan-2-yl)phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111754195
1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111578913
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-(1-hydroxycyclopentyl)acetamide
CID 111537274

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea (CID 111926150) is 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is CN(CC(C)(C)O)C(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
The InChIKey is RMXCMZVANPMTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O2S/c1-9(2,17)4-15(3)8(16)12-7-14-13-6(18-7)5(10)11/h5,17H,4H2,1-3H3,(H,12,14,16).
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea?
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea has a molecular weight of 280.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea is sourced from PubChem (CID 111926150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).