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

C14H18ClFN2O2S — CID 71981451

IUPAC1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCC(NC(=O)NCC1(O)CCSC1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2O2S/c1-9(11-3-2-10(16)6-12(11)15)18-13(19)17-7-14(20)4-5-21-8-14/h2-3,6,9,20H,4-5,7-8H2,1H3,(H2,17,18,19)
InChIKeyFHGZRHXEILVGBS-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.71
Rot. Bonds4

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

1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 71981451) has the molecular formula C14H18ClFN2O2S and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID71981451
Molecular FormulaC14H18ClFN2O2S
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCC(NC(=O)NCC1(O)CCSC1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2O2S/c1-9(11-3-2-10(16)6-12(11)15)18-13(19)17-7-14(20)4-5-21-8-14/h2-3,6,9,20H,4-5,7-8H2,1H3,(H2,17,18,19)
InChIKeyFHGZRHXEILVGBS-UHFFFAOYSA-N
XLogP2.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 71981451) is 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is CC(NC(=O)NCC1(O)CCSC1)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is FHGZRHXEILVGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2S/c1-9(11-3-2-10(16)6-12(11)15)18-13(19)17-7-14(20)4-5-21-8-14/h2-3,6,9,20H,4-5,7-8H2,1H3,(H2,17,18,19).
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[1-(2-chloro-4-fluorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 332.83 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 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-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71981451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).