3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea

C15H21FN2O4S — CID 94178071

IUPAC3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea
SMILESCN(CCCOc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-18(15(19)17-13-7-10-23(20,21)11-13)8-2-9-22-14-5-3-12(16)4-6-14/h3-6,13H,2,7-11H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyHTRXAIJROHWFRA-ZDUSSCGKSA-N
MW344.41 g/mol
LogP1.42
Rot. Bonds6

About 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea

3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea (PubChem CID 94178071) has the molecular formula C15H21FN2O4S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea.

Molecular Properties

Compound Name3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea
PubChem CID94178071
Molecular FormulaC15H21FN2O4S
Molecular Weight344.41 g/mol
Exact Mass344.12
IUPAC Name3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea
SMILESCN(CCCOc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21FN2O4S/c1-18(15(19)17-13-7-10-23(20,21)11-13)8-2-9-22-14-5-3-12(16)4-6-14/h3-6,13H,2,7-11H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyHTRXAIJROHWFRA-ZDUSSCGKSA-N
XLogP1.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024983
1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94173435
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51171626
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide
CID 35181634
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-N-propan-2-ylanilino)acetamide
CID 51103962
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507065
2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 54592497
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
3-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111273215

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea?
The IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea (CID 94178071) is 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea.
What is the SMILES notation for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea?
The canonical SMILES for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea is CN(CCCOc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea?
The InChIKey is HTRXAIJROHWFRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21FN2O4S/c1-18(15(19)17-13-7-10-23(20,21)11-13)8-2-9-22-14-5-3-12(16)4-6-14/h3-6,13H,2,7-11H2,1H3,(H,17,19)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea?
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea has a molecular weight of 344.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea is sourced from PubChem (CID 94178071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).