1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea

C14H15F2N3OS — CID 22559493

IUPAC1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
SMILESCC(C)c1cnc(NC(=O)NCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C14H15F2N3OS/c1-8(2)12-7-18-14(21-12)19-13(20)17-6-9-3-4-10(15)11(16)5-9/h3-5,7-8H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyIUOHJYGNDZSYDF-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.87
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea

1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea (PubChem CID 22559493) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
PubChem CID22559493
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
SMILESCC(C)c1cnc(NC(=O)NCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C14H15F2N3OS/c1-8(2)12-7-18-14(21-12)19-13(20)17-6-9-3-4-10(15)11(16)5-9/h3-5,7-8H,6H2,1-2H3,(H2,17,18,19,20)
InChIKeyIUOHJYGNDZSYDF-UHFFFAOYSA-N
XLogP3.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
CID 22559618
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
4-(hydroxymethyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170724
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074628
1-(4-methylphenyl)-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
CID 22559570
1-(4-hydroxyphenyl)-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
CID 22559540
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
3-[(3,4-difluorophenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167613
(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
CID 119059639
4-[[(5-propan-2-yl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 122048296

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea (CID 22559493) is 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea is CC(C)c1cnc(NC(=O)NCc2ccc(F)c(F)c2)s1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
The InChIKey is IUOHJYGNDZSYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-8(2)12-7-18-14(21-12)19-13(20)17-6-9-3-4-10(15)11(16)5-9/h3-5,7-8H,6H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea?
1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea has a molecular weight of 311.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 22559493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).