1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea

C14H19FN2O3S — CID 94180332

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
SMILESC[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3S/c1-10(11-3-5-12(15)6-4-11)16-14(18)17(2)13-7-8-21(19,20)9-13/h3-6,10,13H,7-9H2,1-2H3,(H,16,18)/t10-,13-/m0/s1
InChIKeyHRBXVISBVLCDRW-GWCFXTLKSA-N
MW314.38 g/mol
LogP1.72
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea (PubChem CID 94180332) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
PubChem CID94180332
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
SMILESC[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3S/c1-10(11-3-5-12(15)6-4-11)16-14(18)17(2)13-7-8-21(19,20)9-13/h3-6,10,13H,7-9H2,1-2H3,(H,16,18)/t10-,13-/m0/s1
InChIKeyHRBXVISBVLCDRW-GWCFXTLKSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
2-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 110355714
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
CID 110296558
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51073903
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
CID 110316535

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea (CID 94180332) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea is C[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
The InChIKey is HRBXVISBVLCDRW-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-10(11-3-5-12(15)6-4-11)16-14(18)17(2)13-7-8-21(19,20)9-13/h3-6,10,13H,7-9H2,1-2H3,(H,16,18)/t10-,13-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea has a molecular weight of 314.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea is sourced from PubChem (CID 94180332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).