1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

C13H16F2N4OS — CID 71036199

IUPAC1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESCNCC1N=C(NC(=O)NCc2cccc(F)c2)SC1F
InChIInChI=1S/C13H16F2N4OS/c1-16-7-10-11(15)21-13(18-10)19-12(20)17-6-8-3-2-4-9(14)5-8/h2-5,10-11,16H,6-7H2,1H3,(H2,17,18,19,20)
InChIKeyARLLTTUFPHKRNI-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.61
Rot. Bonds4

About 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 71036199) has the molecular formula C13H16F2N4OS and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID71036199
Molecular FormulaC13H16F2N4OS
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC Name1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESCNCC1N=C(NC(=O)NCc2cccc(F)c2)SC1F
InChIInChI=1S/C13H16F2N4OS/c1-16-7-10-11(15)21-13(18-10)19-12(20)17-6-8-3-2-4-9(14)5-8/h2-5,10-11,16H,6-7H2,1H3,(H2,17,18,19,20)
InChIKeyARLLTTUFPHKRNI-UHFFFAOYSA-N
XLogP1.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea with MolForge

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Related Compounds

6-(Ethylthio)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazine-2,4(1H,3H)-dione
CID 164674745
1-Benzhydryl-3-(4,5-dihydrothiazol-2-yl)urea
CID 2356372
1-{2-[2-(2-Fluorophenyl)-4-oxo-1,3-thiazolidin-3-YL]ethyl}-1,3-bis(propan-2-YL)urea
CID 45977039
methyl N'-[(4-fluorophenyl)methylcarbamoyl]carbamimidothioate
CID 59550715
6-(ethylthio)-1-(4-fluorbenzyl)-3-isopropyl-1,3,5-triazine-2,4(1H,3H)-dion
CID 67994499
Methyl N-({[(4-fluorobenzen-1-yl)methyl]amino}carbonyl)-carbamimidothioate
CID 70331561
2-amino-4-methyl-N-[(2,3,5-trifluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 70836065
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-[(4-fluorophenyl)methyl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 71056913
N-benzyl-2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 71057017
(2S,4R)-N-butyl-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxamide
CID 87831845
1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea
CID 88898662
1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea
CID 88898753

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (CID 71036199) is 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is CNCC1N=C(NC(=O)NCc2cccc(F)c2)SC1F.
What is the InChIKey of 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is ARLLTTUFPHKRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4OS/c1-16-7-10-11(15)21-13(18-10)19-12(20)17-6-8-3-2-4-9(14)5-8/h2-5,10-11,16H,6-7H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 314.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(methylaminomethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 71036199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).