1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea

C14H18ClFN2O3S — CID 97076541

IUPAC1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
SMILESO=C(NCCc1c(F)cccc1Cl)NC[C@@H]1CCCS1(=O)=O
InChIInChI=1S/C14H18ClFN2O3S/c15-12-4-1-5-13(16)11(12)6-7-17-14(19)18-9-10-3-2-8-22(10,20)21/h1,4-5,10H,2-3,6-9H2,(H2,17,18,19)/t10-/m0/s1
InChIKeyNXTAUNJTTTWONF-JTQLQIEISA-N
MW348.83 g/mol
LogP1.90
Rot. Bonds5

About 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea

1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea (PubChem CID 97076541) has the molecular formula C14H18ClFN2O3S and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
PubChem CID97076541
Molecular FormulaC14H18ClFN2O3S
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
SMILESO=C(NCCc1c(F)cccc1Cl)NC[C@@H]1CCCS1(=O)=O
InChIInChI=1S/C14H18ClFN2O3S/c15-12-4-1-5-13(16)11(12)6-7-17-14(19)18-9-10-3-2-8-22(10,20)21/h1,4-5,10H,2-3,6-9H2,(H2,17,18,19)/t10-/m0/s1
InChIKeyNXTAUNJTTTWONF-JTQLQIEISA-N
XLogP1.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[(1,1-Dioxothiolan-3-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 45810763
2-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)methyl)acetamide
CID 47156886
2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-N-cyclopentylacetamide
CID 56811725
N-[1-(2-chloro-6-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 71978582
1-[2-(2-Chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71981464
1-(2-Tert-butylsulfonylethyl)-3-[3-(3-fluorophenyl)propyl]urea
CID 72015169
1-[1-(4-Chlorophenyl)propan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
CID 72130556
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72130794
3-[2-(2-Chlorophenyl)ethyl]-1-ethyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136359
3-[3-(4-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72136905
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 51946893
1-[3-(4-Chlorophenyl)butan-2-yl]-1-methyl-3-(2-methylsulfonylethyl)urea
CID 71865030

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea (CID 97076541) is 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea is O=C(NCCc1c(F)cccc1Cl)NC[C@@H]1CCCS1(=O)=O.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
The InChIKey is NXTAUNJTTTWONF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClFN2O3S/c15-12-4-1-5-13(16)11(12)6-7-17-14(19)18-9-10-3-2-8-22(10,20)21/h1,4-5,10H,2-3,6-9H2,(H2,17,18,19)/t10-/m0/s1.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea?
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea has a molecular weight of 348.83 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea is sourced from PubChem (CID 97076541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).