1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C15H18ClFN2O2S — CID 111618967

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCC1(O)CCSC1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN2O2S/c16-10-2-1-3-11(17)13(10)9-6-12(9)19-14(20)18-7-15(21)4-5-22-8-15/h1-3,9,12,21H,4-8H2,(H2,18,19,20)
InChIKeySNXKIPHTKIYAKK-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.50
Rot. Bonds4

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 111618967) has the molecular formula C15H18ClFN2O2S and a molecular weight of 344.84 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID111618967
Molecular FormulaC15H18ClFN2O2S
Molecular Weight344.84 g/mol
Exact Mass344.08
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCC1(O)CCSC1)NC1CC1c1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN2O2S/c16-10-2-1-3-11(17)13(10)9-6-12(9)19-14(20)18-7-15(21)4-5-22-8-15/h1-3,9,12,21H,4-8H2,(H2,18,19,20)
InChIKeySNXKIPHTKIYAKK-UHFFFAOYSA-N
XLogP2.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 111618967) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is O=C(NCC1(O)CCSC1)NC1CC1c1c(F)cccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is SNXKIPHTKIYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2S/c16-10-2-1-3-11(17)13(10)9-6-12(9)19-14(20)18-7-15(21)4-5-22-8-15/h1-3,9,12,21H,4-8H2,(H2,18,19,20).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 344.84 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 111618967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).