1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

C14H15F3N4OS — CID 86661301

IUPAC1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1nc(CNCC(F)F)cs1
InChIInChI=1S/C14H15F3N4OS/c15-10-3-1-2-9(4-10)5-19-13(22)21-14-20-11(8-23-14)6-18-7-12(16)17/h1-4,8,12,18H,5-7H2,(H2,19,20,21,22)
InChIKeyRWEFYOVWEDMUPJ-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.96
Rot. Bonds7

About 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 86661301) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID86661301
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1nc(CNCC(F)F)cs1
InChIInChI=1S/C14H15F3N4OS/c15-10-3-1-2-9(4-10)5-19-13(22)21-14-20-11(8-23-14)6-18-7-12(16)17/h1-4,8,12,18H,5-7H2,(H2,19,20,21,22)
InChIKeyRWEFYOVWEDMUPJ-UHFFFAOYSA-N
XLogP2.96
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 25207114
1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
CID 25205672
2-(3-fluoro-4-methoxyphenyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]propanamide
CID 91212303
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyrazine-2-carboxamide
CID 25206964
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
2,2-difluoro-N-[(3-fluorophenyl)methyl]ethanamine
CID 60921890
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-5-(methoxymethyl)oxolane-2-carboxamide
CID 91498125
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 25206797
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3-(methoxymethyl)oxolane-2-carboxamide
CID 91039775
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide
CID 87095233

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (CID 86661301) is 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)Nc1nc(CNCC(F)F)cs1.
What is the InChIKey of 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is RWEFYOVWEDMUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c15-10-3-1-2-9(4-10)5-19-13(22)21-14-20-11(8-23-14)6-18-7-12(16)17/h1-4,8,12,18H,5-7H2,(H2,19,20,21,22).
What are the key properties of 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 344.36 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 86661301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).