1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea

C14H19ClN2O4S — CID 94173435

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESCN(CCOc1cccc(Cl)c1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-17(6-7-21-13-4-2-3-11(15)9-13)14(18)16-12-5-8-22(19,20)10-12/h2-4,9,12H,5-8,10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyZXNGJVALTWYOFG-LBPRGKRZSA-N
MW346.84 g/mol
LogP1.55
Rot. Bonds5

About 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea

1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea (PubChem CID 94173435) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
PubChem CID94173435
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
SMILESCN(CCOc1cccc(Cl)c1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H19ClN2O4S/c1-17(6-7-21-13-4-2-3-11(15)9-13)14(18)16-12-5-8-22(19,20)10-12/h2-4,9,12H,5-8,10H2,1H3,(H,16,18)/t12-/m0/s1
InChIKeyZXNGJVALTWYOFG-LBPRGKRZSA-N
XLogP1.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea with MolForge

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Related Compounds

3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea
CID 94178071
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803774
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51171626
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982661
2-[[3-[[2-(3-chlorophenoxy)ethyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027008
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-1,1-dioxothiolane-3-sulfonamide
CID 131950385
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
2-[2-(3-chlorophenoxy)ethyl-methylamino]-N-cyclopentylpropanamide
CID 18094726
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea (CID 94173435) is 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea is CN(CCOc1cccc(Cl)c1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
The InChIKey is ZXNGJVALTWYOFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-17(6-7-21-13-4-2-3-11(15)9-13)14(18)16-12-5-8-22(19,20)10-12/h2-4,9,12H,5-8,10H2,1H3,(H,16,18)/t12-/m0/s1.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea?
1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea has a molecular weight of 346.84 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea is sourced from PubChem (CID 94173435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).