1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea

C16H19FN2O2S — CID 33421791

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCc2sccc2C)cc1F
InChIInChI=1S/C16H19FN2O2S/c1-11-6-7-22-15(11)9-18-16(20)19(2)10-12-4-5-14(21-3)13(17)8-12/h4-8H,9-10H2,1-3H3,(H,18,20)
InChIKeyGNECXRQEZFZJRF-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.55
Rot. Bonds5

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea

1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 33421791) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID33421791
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCc2sccc2C)cc1F
InChIInChI=1S/C16H19FN2O2S/c1-11-6-7-22-15(11)9-18-16(20)19(2)10-12-4-5-14(21-3)13(17)8-12/h4-8H,9-10H2,1-3H3,(H,18,20)
InChIKeyGNECXRQEZFZJRF-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-ethylphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421833
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 87008091
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 94054624
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 55372315
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(4-methylpentyl)urea
CID 134006475
3-[(3-methoxyphenyl)methyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 27517905
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(4-methylphenyl)thiophene-2-carboxamide
CID 134052678
3-[(4-fluorobenzoyl)amino]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylurea
CID 18144096
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
1,1-dimethyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 115579180
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea (CID 33421791) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea is COc1ccc(CN(C)C(=O)NCc2sccc2C)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is GNECXRQEZFZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-11-6-7-22-15(11)9-18-16(20)19(2)10-12-4-5-14(21-3)13(17)8-12/h4-8H,9-10H2,1-3H3,(H,18,20).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea?
1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 322.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 33421791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).