1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea

C15H19FN4O2S — CID 95979765

IUPAC1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)N[C@H](C)[C@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H19FN4O2S/c1-8(2)13-19-20-15(23-13)18-14(22)17-9(3)12(21)10-4-6-11(16)7-5-10/h4-9,12,21H,1-3H3,(H2,17,18,20,22)/t9-,12+/m1/s1
InChIKeyQGWNIGDCXZHVQB-SKDRFNHKSA-N
MW338.41 g/mol
LogP3.04
Rot. Bonds5

About 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea

1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 95979765) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID95979765
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)N[C@H](C)[C@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H19FN4O2S/c1-8(2)13-19-20-15(23-13)18-14(22)17-9(3)12(21)10-4-6-11(16)7-5-10/h4-9,12,21H,1-3H3,(H2,17,18,20,22)/t9-,12+/m1/s1
InChIKeyQGWNIGDCXZHVQB-SKDRFNHKSA-N
XLogP3.04
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51945484
1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 111750886
1-(2,6-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116785
4-(4-fluorophenyl)-4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 51241875
1-(4-acetylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111115072
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
1-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(2-methoxyphenyl)urea
CID 95979768
1-(4-chloro-2-fluorophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116756
1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116864
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 96516344
1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116733
(2S)-2-(4-fluorophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 35042968

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 95979765) is 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is CC(C)c1nnc(NC(=O)N[C@H](C)[C@H](O)c2ccc(F)cc2)s1.
What is the InChIKey of 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is QGWNIGDCXZHVQB-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-8(2)13-19-20-15(23-13)18-14(22)17-9(3)12(21)10-4-6-11(16)7-5-10/h4-9,12,21H,1-3H3,(H2,17,18,20,22)/t9-,12+/m1/s1.
What are the key properties of 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 338.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 95979765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).