1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea

C21H21FN4OS — CID 71907606

IUPAC1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea
SMILESCc1cc(F)ccc1CCNC(=O)Nc1cccc2c1CN(c1nccs1)C2
InChIInChI=1S/C21H21FN4OS/c1-14-11-17(22)6-5-15(14)7-8-23-20(27)25-19-4-2-3-16-12-26(13-18(16)19)21-24-9-10-28-21/h2-6,9-11H,7-8,12-13H2,1H3,(H2,23,25,27)
InChIKeyWJBXAAXHWMRWIF-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.48
Rot. Bonds5

About 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea

1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea (PubChem CID 71907606) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea
PubChem CID71907606
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea
SMILESCc1cc(F)ccc1CCNC(=O)Nc1cccc2c1CN(c1nccs1)C2
InChIInChI=1S/C21H21FN4OS/c1-14-11-17(22)6-5-15(14)7-8-23-20(27)25-19-4-2-3-16-12-26(13-18(16)19)21-24-9-10-28-21/h2-6,9-11H,7-8,12-13H2,1H3,(H2,23,25,27)
InChIKeyWJBXAAXHWMRWIF-UHFFFAOYSA-N
XLogP4.48
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethyl-1,3-thiazol-2-yl)-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea
CID 154858236
2-[3-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]carbamoylamino]pyrazol-1-yl]acetamide
CID 166234009
1-[(3R)-3-methylpiperidin-1-yl]-2-[[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]amino]ethanone
CID 97092380
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71856953
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
1-(2,4-dimethylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 3766021
3-bromo-2-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]benzamide
CID 106544675
1-(5-fluoro-2-methylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887060
N-(1-pyridin-4-ylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-amine
CID 167902629
1-(2-tert-butylphenyl)-3-[2-(2,4-dimethylphenyl)ethyl]urea
CID 5094331
4-amino-N-[2-(4-fluoro-2-methylphenyl)ethyl]pyridine-3-carboxamide
CID 81245489
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 106740349

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea?
The IUPAC name of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea (CID 71907606) is 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea.
What is the SMILES notation for 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea?
The canonical SMILES for 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea is Cc1cc(F)ccc1CCNC(=O)Nc1cccc2c1CN(c1nccs1)C2.
What is the InChIKey of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea?
The InChIKey is WJBXAAXHWMRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14-11-17(22)6-5-15(14)7-8-23-20(27)25-19-4-2-3-16-12-26(13-18(16)19)21-24-9-10-28-21/h2-6,9-11H,7-8,12-13H2,1H3,(H2,23,25,27).
What are the key properties of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea?
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea has a molecular weight of 396.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(1,3-thiazol-2-yl)-1,3-dihydroisoindol-4-yl]urea is sourced from PubChem (CID 71907606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).