3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea

C15H16Cl2N2O2S — CID 86862833

IUPAC3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
SMILESCCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(OC)cc1Cl
InChIInChI=1S/C15H16Cl2N2O2S/c1-3-19(9-11-5-7-14(17)22-11)15(20)18-13-6-4-10(21-2)8-12(13)16/h4-8H,3,9H2,1-2H3,(H,18,20)
InChIKeyIEKYQPXLRWXBTJ-UHFFFAOYSA-N
MW359.28 g/mol
LogP5.12
Rot. Bonds5

About 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea

3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea (PubChem CID 86862833) has the molecular formula C15H16Cl2N2O2S and a molecular weight of 359.28 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
PubChem CID86862833
Molecular FormulaC15H16Cl2N2O2S
Molecular Weight359.28 g/mol
Exact Mass358.03
IUPAC Name3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea
SMILESCCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(OC)cc1Cl
InChIInChI=1S/C15H16Cl2N2O2S/c1-3-19(9-11-5-7-14(17)22-11)15(20)18-13-6-4-10(21-2)8-12(13)16/h4-8H,3,9H2,1-2H3,(H,18,20)
InChIKeyIEKYQPXLRWXBTJ-UHFFFAOYSA-N
XLogP5.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.28
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea (CID 86862833) is 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea is CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(OC)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
The InChIKey is IEKYQPXLRWXBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2S/c1-3-19(9-11-5-7-14(17)22-11)15(20)18-13-6-4-10(21-2)8-12(13)16/h4-8H,3,9H2,1-2H3,(H,18,20).
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea?
3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea has a molecular weight of 359.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-1-[(5-chlorothiophen-2-yl)methyl]-1-ethylurea is sourced from PubChem (CID 86862833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).