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

C16H18F3N3O2S — CID 167908168

IUPAC3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea
SMILESCc1nc(NC(=O)N(C)CC(O)CF)sc1Cc1ccc(F)cc1F
InChIInChI=1S/C16H18F3N3O2S/c1-9-14(5-10-3-4-11(18)6-13(10)19)25-15(20-9)21-16(24)22(2)8-12(23)7-17/h3-4,6,12,23H,5,7-8H2,1-2H3,(H,20,21,24)
InChIKeyCCDCPMSCKMMIKN-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.11
Rot. Bonds6

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

3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea (PubChem CID 167908168) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea
PubChem CID167908168
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea
SMILESCc1nc(NC(=O)N(C)CC(O)CF)sc1Cc1ccc(F)cc1F
InChIInChI=1S/C16H18F3N3O2S/c1-9-14(5-10-3-4-11(18)6-13(10)19)25-15(20-9)21-16(24)22(2)8-12(23)7-17/h3-4,6,12,23H,5,7-8H2,1-2H3,(H,20,21,24)
InChIKeyCCDCPMSCKMMIKN-UHFFFAOYSA-N
XLogP3.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea?
The IUPAC name of 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea (CID 167908168) is 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea.
What is the SMILES notation for 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea?
The canonical SMILES for 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea is Cc1nc(NC(=O)N(C)CC(O)CF)sc1Cc1ccc(F)cc1F.
What is the InChIKey of 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea?
The InChIKey is CCDCPMSCKMMIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c1-9-14(5-10-3-4-11(18)6-13(10)19)25-15(20-9)21-16(24)22(2)8-12(23)7-17/h3-4,6,12,23H,5,7-8H2,1-2H3,(H,20,21,24).
What are the key properties of 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea?
3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea has a molecular weight of 373.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-difluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(3-fluoro-2-hydroxypropyl)-1-methylurea is sourced from PubChem (CID 167908168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).