1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea

C14H19FN2O2S — CID 90584515

IUPAC1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOC1(CNC(=O)NCc2ccc(F)cc2)CCSC1
InChIInChI=1S/C14H19FN2O2S/c1-19-14(6-7-20-10-14)9-17-13(18)16-8-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3,(H2,16,17,18)
InChIKeyCGNFMNTWJFXVSD-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.15
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea

1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea (PubChem CID 90584515) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
PubChem CID90584515
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
SMILESCOC1(CNC(=O)NCc2ccc(F)cc2)CCSC1
InChIInChI=1S/C14H19FN2O2S/c1-19-14(6-7-20-10-14)9-17-13(18)16-8-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3,(H2,16,17,18)
InChIKeyCGNFMNTWJFXVSD-UHFFFAOYSA-N
XLogP2.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 90584533
1-(2-fluorophenyl)-3-[(3-methoxythiolan-3-yl)methyl]urea
CID 71804938
3-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]-1-methylpyrazole-5-carboxamide
CID 97414688
N-[(3-methoxythiolan-3-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 90584326
1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
CID 71804937
N-[[(3S)-3-methoxythiolan-3-yl]methyl]naphthalene-1-carboxamide
CID 97414613
2-(2-methoxyphenoxy)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414634
N'-(3-fluoro-4-methylphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
CID 97414772
2-(4-methoxyphenoxy)-N-[(3-methoxythiolan-3-yl)methyl]acetamide
CID 90584294
N-[(3-methoxythiolan-3-yl)methyl]-3,3-diphenylpropanamide
CID 90584333
N-[(3-methoxythiolan-3-yl)methyl]furan-3-carboxamide
CID 71804880

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea (CID 90584515) is 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea is COC1(CNC(=O)NCc2ccc(F)cc2)CCSC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
The InChIKey is CGNFMNTWJFXVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-19-14(6-7-20-10-14)9-17-13(18)16-8-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3,(H2,16,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea?
1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea has a molecular weight of 298.38 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(3-methoxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 90584515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).