1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

C14H16F2N4O2S — CID 111750886

IUPAC1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCc1nnc(NC(=O)NC(C)C(O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C14H16F2N4O2S/c1-3-11-19-20-14(23-11)18-13(22)17-7(2)12(21)8-4-5-9(15)10(16)6-8/h4-7,12,21H,3H2,1-2H3,(H2,17,18,20,22)
InChIKeyPAFNBBDSVCNYHJ-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.62
Rot. Bonds5

About 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 111750886) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID111750886
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCc1nnc(NC(=O)NC(C)C(O)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C14H16F2N4O2S/c1-3-11-19-20-14(23-11)18-13(22)17-7(2)12(21)8-4-5-9(15)10(16)6-8/h4-7,12,21H,3H2,1-2H3,(H2,17,18,20,22)
InChIKeyPAFNBBDSVCNYHJ-UHFFFAOYSA-N
XLogP2.62
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 95979765
N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51144083
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110890651
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]urea
CID 111751065
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 107642588
N-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 52892709
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111751041
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,4-di(propan-2-yl)benzamide
CID 9344816
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
1-(3,4-difluorophenyl)-2-(propylamino)propan-1-ol
CID 82316258
5-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-(3-fluorophenyl)-5-oxopentanoic acid
CID 91953042
2-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-fluorobenzamide
CID 113250709

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (CID 111750886) is 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is CCc1nnc(NC(=O)NC(C)C(O)c2ccc(F)c(F)c2)s1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is PAFNBBDSVCNYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-3-11-19-20-14(23-11)18-13(22)17-7(2)12(21)8-4-5-9(15)10(16)6-8/h4-7,12,21H,3H2,1-2H3,(H2,17,18,20,22).
What are the key properties of 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 342.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 111750886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).