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

C13H14F2N4O2S — CID 111840643

IUPAC1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea
SMILESO=C(NCCC(O)c1ccccc1)Nc1nnc(C(F)F)s1
InChIInChI=1S/C13H14F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-7-6-9(20)8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H2,16,17,19,21)
InChIKeyLGOLIEOTZUUXGD-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.72
Rot. Bonds6

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

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea (PubChem CID 111840643) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea
PubChem CID111840643
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC Name1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea
SMILESO=C(NCCC(O)c1ccccc1)Nc1nnc(C(F)F)s1
InChIInChI=1S/C13H14F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-7-6-9(20)8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H2,16,17,19,21)
InChIKeyLGOLIEOTZUUXGD-UHFFFAOYSA-N
XLogP2.72
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119745212
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
CID 56823507
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 47753024
1-(2-ethylbutyl)-3-(3-hydroxy-3-phenylpropyl)urea
CID 111480824
1-(3-hydroxy-3-phenylpropyl)-3-(pyridin-2-ylmethyl)urea
CID 111470925
1-(3-hydroxy-3-phenylpropyl)-3-(1-methylpyrazol-3-yl)urea
CID 111578993
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 94024748
N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120642
2-benzoyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 47799641
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
1-(2-hydroxyethyl)-3-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)urea
CID 110908064

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea?
The IUPAC name of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea (CID 111840643) is 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea.
What is the SMILES notation for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea?
The canonical SMILES for 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea is O=C(NCCC(O)c1ccccc1)Nc1nnc(C(F)F)s1.
What is the InChIKey of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea?
The InChIKey is LGOLIEOTZUUXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c14-10(15)11-18-19-13(22-11)17-12(21)16-7-6-9(20)8-4-2-1-3-5-8/h1-5,9-10,20H,6-7H2,(H2,16,17,19,21).
What are the key properties of 1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea?
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-hydroxy-3-phenylpropyl)urea has a molecular weight of 328.34 g/mol, XLogP of 2.72, 6 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-(3-hydroxy-3-phenylpropyl)urea is sourced from PubChem (CID 111840643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).