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

C12H12F2N4OS — CID 94031771

IUPAC1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea
SMILESC[C@H](c1cc(F)ccc1F)N(C)C(=O)Nc1nncs1
InChIInChI=1S/C12H12F2N4OS/c1-7(9-5-8(13)3-4-10(9)14)18(2)12(19)16-11-17-15-6-20-11/h3-7H,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKeyXKJMGTXUCWGYDP-SSDOTTSWSA-N
MW298.32 g/mol
LogP3.04
Rot. Bonds3

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

1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 94031771) has the molecular formula C12H12F2N4OS and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID94031771
Molecular FormulaC12H12F2N4OS
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea
SMILESC[C@H](c1cc(F)ccc1F)N(C)C(=O)Nc1nncs1
InChIInChI=1S/C12H12F2N4OS/c1-7(9-5-8(13)3-4-10(9)14)18(2)12(19)16-11-17-15-6-20-11/h3-7H,1-2H3,(H,16,17,19)/t7-/m1/s1
InChIKeyXKJMGTXUCWGYDP-SSDOTTSWSA-N
XLogP3.04
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62637683
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51945484
N-[1-(2,5-difluorophenyl)ethyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 115645773
N-[1-(2,5-difluorophenyl)ethyl]-N-methylhexanamide
CID 86925812
2-(2-aminoethyl)-N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621650
2-chloro-4-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 6469162
4-bromo-N-[1-(2,5-difluorophenyl)ethyl]-N,1-dimethylpyrrole-2-carboxamide
CID 60954413
2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 61067667
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29370496

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea (CID 94031771) is 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea is C[C@H](c1cc(F)ccc1F)N(C)C(=O)Nc1nncs1.
What is the InChIKey of 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is XKJMGTXUCWGYDP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12F2N4OS/c1-7(9-5-8(13)3-4-10(9)14)18(2)12(19)16-11-17-15-6-20-11/h3-7H,1-2H3,(H,16,17,19)/t7-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea?
1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 298.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,5-difluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 94031771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).