1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea

C14H18ClFN2O3S — CID 71915987

IUPAC1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
SMILESCC(NC(=O)NCC1CCCS1(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2O3S/c1-9(12-5-4-10(16)7-13(12)15)18-14(19)17-8-11-3-2-6-22(11,20)21/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,17,18,19)
InChIKeyJHEZVHHDUBPKCS-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.42
Rot. Bonds4

About 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea

1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea (PubChem CID 71915987) has the molecular formula C14H18ClFN2O3S and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
PubChem CID71915987
Molecular FormulaC14H18ClFN2O3S
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
SMILESCC(NC(=O)NCC1CCCS1(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2O3S/c1-9(12-5-4-10(16)7-13(12)15)18-14(19)17-8-11-3-2-6-22(11,20)21/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,17,18,19)
InChIKeyJHEZVHHDUBPKCS-UHFFFAOYSA-N
XLogP2.42
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea (CID 71915987) is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea is CC(NC(=O)NCC1CCCS1(=O)=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
The InChIKey is JHEZVHHDUBPKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3S/c1-9(12-5-4-10(16)7-13(12)15)18-14(19)17-8-11-3-2-6-22(11,20)21/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,17,18,19).
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea?
1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea has a molecular weight of 348.83 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea is sourced from PubChem (CID 71915987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).