1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea

C14H19FN2O3S — CID 43063565

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
SMILESCc1ccc(CNC(=O)N(C)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H19FN2O3S/c1-10-3-4-11(7-13(10)15)8-16-14(18)17(2)12-5-6-21(19,20)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)
InChIKeyRVVYFRRAHVXIJS-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.46
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea

1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea (PubChem CID 43063565) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
PubChem CID43063565
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
SMILESCc1ccc(CNC(=O)N(C)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H19FN2O3S/c1-10-3-4-11(7-13(10)15)8-16-14(18)17(2)12-5-6-21(19,20)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18)
InChIKeyRVVYFRRAHVXIJS-UHFFFAOYSA-N
XLogP1.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
1-cyclopropyl-3-[(3-fluoro-4-methylphenyl)methyl]-1-[(3-methylthiophen-2-yl)methyl]urea
CID 119065959
3-(1-benzofuran-2-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95277850
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108878420
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51238277
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea (CID 43063565) is 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea is Cc1ccc(CNC(=O)N(C)C2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea?
The InChIKey is RVVYFRRAHVXIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-10-3-4-11(7-13(10)15)8-16-14(18)17(2)12-5-6-21(19,20)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea?
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea has a molecular weight of 314.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 43063565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).