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

C19H18FN3O3S2 — CID 25205672

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(S(=O)(=O)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H18FN3O3S2/c1-13-5-7-17(8-6-13)28(25,26)12-16-11-27-19(22-16)23-18(24)21-10-14-3-2-4-15(20)9-14/h2-9,11H,10,12H2,1H3,(H2,21,22,23,24)
InChIKeyRBJASQRJLHIFOF-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.89
Rot. Bonds6

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

1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25205672) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
PubChem CID25205672
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
SMILESCc1ccc(S(=O)(=O)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H18FN3O3S2/c1-13-5-7-17(8-6-13)28(25,26)12-16-11-27-19(22-16)23-18(24)21-10-14-3-2-4-15(20)9-14/h2-9,11H,10,12H2,1H3,(H2,21,22,23,24)
InChIKeyRBJASQRJLHIFOF-UHFFFAOYSA-N
XLogP3.89
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 25207114
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 86661301
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,3-dimethylpyridine-2-carboxamide
CID 25206797
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
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-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 87095156
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
thiadiazol-4-yl N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221863
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,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87095159
N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 87095299

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea (CID 25205672) is 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea is Cc1ccc(S(=O)(=O)Cc2csc(NC(=O)NCc3cccc(F)c3)n2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is RBJASQRJLHIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-13-5-7-17(8-6-13)28(25,26)12-16-11-27-19(22-16)23-18(24)21-10-14-3-2-4-15(20)9-14/h2-9,11H,10,12H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 419.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).