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

C14H16F2N4O2S — CID 166568200

IUPAC3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESC[C@H](O)CN(C)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C14H16F2N4O2S/c1-8(21)7-20(2)14(22)17-13-19-18-12(23-13)5-9-3-10(15)6-11(16)4-9/h3-4,6,8,21H,5,7H2,1-2H3,(H,17,19,22)/t8-/m0/s1
InChIKeyREGXPJJZAABZGF-QMMMGPOBSA-N
MW342.37 g/mol
LogP2.25
Rot. Bonds5

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

3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (PubChem CID 166568200) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
PubChem CID166568200
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea
SMILESC[C@H](O)CN(C)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C14H16F2N4O2S/c1-8(21)7-20(2)14(22)17-13-19-18-12(23-13)5-9-3-10(15)6-11(16)4-9/h3-4,6,8,21H,5,7H2,1-2H3,(H,17,19,22)/t8-/m0/s1
InChIKeyREGXPJJZAABZGF-QMMMGPOBSA-N
XLogP2.25
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea (CID 166568200) is 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea.
What is the SMILES notation for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The canonical SMILES for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is C[C@H](O)CN(C)C(=O)Nc1nnc(Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
The InChIKey is REGXPJJZAABZGF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-8(21)7-20(2)14(22)17-13-19-18-12(23-13)5-9-3-10(15)6-11(16)4-9/h3-4,6,8,21H,5,7H2,1-2H3,(H,17,19,22)/t8-/m0/s1.
What are the key properties of 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea?
3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea has a molecular weight of 342.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-2-hydroxypropyl]-1-methylurea is sourced from PubChem (CID 166568200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).