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

C14H17FN4O2S — CID 94024748

IUPAC1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)NC[C@H](O)c2ccccc2F)s1
InChIInChI=1S/C14H17FN4O2S/c1-8(2)12-18-19-14(22-12)17-13(21)16-7-11(20)9-5-3-4-6-10(9)15/h3-6,8,11,20H,7H2,1-2H3,(H2,16,17,19,21)/t11-/m0/s1
InChIKeyDAVXDOATBOYPNE-NSHDSACASA-N
MW324.38 g/mol
LogP2.66
Rot. Bonds5

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

1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 94024748) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID94024748
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCC(C)c1nnc(NC(=O)NC[C@H](O)c2ccccc2F)s1
InChIInChI=1S/C14H17FN4O2S/c1-8(2)12-18-19-14(22-12)17-13(21)16-7-11(20)9-5-3-4-6-10(9)15/h3-6,8,11,20H,7H2,1-2H3,(H2,16,17,19,21)/t11-/m0/s1
InChIKeyDAVXDOATBOYPNE-NSHDSACASA-N
XLogP2.66
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110890651
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 110890926
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 75876666
N-[4-[[2-(2-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]acetamide
CID 51080282
1-(4-ethylphenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51944583
1-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(4-methylphenyl)urea
CID 51939745
1-(3,5-difluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94811823
1-(3-fluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94809233
(2R)-2-bromo-N-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]propanamide
CID 97181612
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-methylbutanamide
CID 71982886
1-(4-chloro-2-fluorophenyl)-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 75876611
1-(4-cyanophenyl)-3-[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 51724842

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea (CID 94024748) is 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is CC(C)c1nnc(NC(=O)NC[C@H](O)c2ccccc2F)s1.
What is the InChIKey of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is DAVXDOATBOYPNE-NSHDSACASA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-8(2)12-18-19-14(22-12)17-13(21)16-7-11(20)9-5-3-4-6-10(9)15/h3-6,8,11,20H,7H2,1-2H3,(H2,16,17,19,21)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea?
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 324.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 94024748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).