1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea

C16H17FN2OS — CID 86988074

IUPAC1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C16H17FN2OS/c1-19(11-12-4-3-5-13(17)10-12)16(20)18-14-6-8-15(21-2)9-7-14/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyXIVQXBXUWSBLBJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.21
Rot. Bonds4

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

1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea (PubChem CID 86988074) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
PubChem CID86988074
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)N(C)Cc2cccc(F)c2)cc1
InChIInChI=1S/C16H17FN2OS/c1-19(11-12-4-3-5-13(17)10-12)16(20)18-14-6-8-15(21-2)9-7-14/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyXIVQXBXUWSBLBJ-UHFFFAOYSA-N
XLogP4.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(cyanomethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86987977
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
1-[(3-fluorophenyl)methyl]-1-methyl-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 86988170
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
1-[(3-fluorophenyl)methyl]-3-[3-(methoxymethyl)phenyl]-1-methylurea
CID 86988690
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795
N-[4-fluoro-3-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]phenyl]acetamide
CID 86988362
3-(3-fluorophenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 36590991
1-[(3-fluorophenyl)methyl]-1-methyl-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78892840
2-(4-acetamidophenyl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 27827477
3-(3-chloro-2-methylphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986587

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea (CID 86988074) is 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)N(C)Cc2cccc(F)c2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea?
The InChIKey is XIVQXBXUWSBLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-19(11-12-4-3-5-13(17)10-12)16(20)18-14-6-8-15(21-2)9-7-14/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea?
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea has a molecular weight of 304.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 86988074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).