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

C15H18F2N4O2S — CID 156738029

IUPAC3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cccc(F)c2F)s1
InChIInChI=1S/C15H18F2N4O2S/c1-3-21(8-9(2)22)15(23)18-14-20-19-12(24-14)7-10-5-4-6-11(16)13(10)17/h4-6,9,22H,3,7-8H2,1-2H3,(H,18,20,23)/t9-/m0/s1
InChIKeyZKHNGKPKEJBPKF-VIFPVBQESA-N
MW356.40 g/mol
LogP2.64
Rot. Bonds6

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

3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea (PubChem CID 156738029) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
PubChem CID156738029
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC Name3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea
SMILESCCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cccc(F)c2F)s1
InChIInChI=1S/C15H18F2N4O2S/c1-3-21(8-9(2)22)15(23)18-14-20-19-12(24-14)7-10-5-4-6-11(16)13(10)17/h4-6,9,22H,3,7-8H2,1-2H3,(H,18,20,23)/t9-/m0/s1
InChIKeyZKHNGKPKEJBPKF-VIFPVBQESA-N
XLogP2.64
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-butylurea
CID 2103197
1-(5-Ethyl-1,3,4-thiadiazol-2-yl)-3-phenethyl-urea
CID 482068
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-Ethyl-1-[(3-fluorophenyl)methyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 45890219
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51080309
N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
CID 56783250
4-[2-(2,4-difluorophenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 136551078
1-{(S)-3-[3-(4-fluoro-benzyl)-azetidin-1-yl]-1-hydroxymethyl-propyl}-3-(5-ethyl-[1,3,4]thiadiazol-2-yl)-urea
CID 69847944
1-Ethyl-3-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)urea
CID 156738036
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methyl-1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]urea
CID 156738047

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
The IUPAC name of 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea (CID 156738029) is 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea.
What is the SMILES notation for 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
The canonical SMILES for 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea is CCN(C[C@H](C)O)C(=O)Nc1nnc(Cc2cccc(F)c2F)s1.
What is the InChIKey of 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
The InChIKey is ZKHNGKPKEJBPKF-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-3-21(8-9(2)22)15(23)18-14-20-19-12(24-14)7-10-5-4-6-11(16)13(10)17/h4-6,9,22H,3,7-8H2,1-2H3,(H,18,20,23)/t9-/m0/s1.
What are the key properties of 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea?
3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea has a molecular weight of 356.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,3-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-ethyl-1-[(2S)-2-hydroxypropyl]urea is sourced from PubChem (CID 156738029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).