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

C14H17FN4O2S — CID 94024727

IUPAC1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)NC[C@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H17FN4O2S/c1-2-3-12-18-19-14(22-12)17-13(21)16-8-11(20)9-4-6-10(15)7-5-9/h4-7,11,20H,2-3,8H2,1H3,(H2,16,17,19,21)/t11-/m0/s1
InChIKeyHSLGEPXVQIUBIN-NSHDSACASA-N
MW324.38 g/mol
LogP2.48
Rot. Bonds6

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

1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 94024727) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID94024727
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)NC[C@H](O)c2ccc(F)cc2)s1
InChIInChI=1S/C14H17FN4O2S/c1-2-3-12-18-19-14(22-12)17-13(21)16-8-11(20)9-4-6-10(15)7-5-9/h4-7,11,20H,2-3,8H2,1H3,(H2,16,17,19,21)/t11-/m0/s1
InChIKeyHSLGEPXVQIUBIN-NSHDSACASA-N
XLogP2.48
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-Fluoro-4-(hydroxymethyl)phenyl]methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51091709
1-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 45820928
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 45821321
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 45821425
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51080309
1-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenyloxan-4-yl)urea
CID 75507847
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]pentanamide
CID 11690434
2-[[2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 73007125
(2S)-2-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 90737471
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 91460604
N-[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-difluorophenyl)-2-hydroxyacetamide
CID 139499435
3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
CID 156738029

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 94024727) is 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)NC[C@H](O)c2ccc(F)cc2)s1.
What is the InChIKey of 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HSLGEPXVQIUBIN-NSHDSACASA-N. The full InChI is InChI=1S/C14H17FN4O2S/c1-2-3-12-18-19-14(22-12)17-13(21)16-8-11(20)9-4-6-10(15)7-5-9/h4-7,11,20H,2-3,8H2,1H3,(H2,16,17,19,21)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 324.38 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 94024727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).