3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

C13H13Cl2N3O2S — CID 71982833

IUPAC3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCOc1c(Cl)cc(NC(=O)N(C)Cc2nccs2)cc1Cl
InChIInChI=1S/C13H13Cl2N3O2S/c1-18(7-11-16-3-4-21-11)13(19)17-8-5-9(14)12(20-2)10(15)6-8/h3-6H,7H2,1-2H3,(H,17,19)
InChIKeyJBOLMRDTAYSANA-UHFFFAOYSA-N
MW346.24 g/mol
LogP4.12
Rot. Bonds4

About 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea

3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 71982833) has the molecular formula C13H13Cl2N3O2S and a molecular weight of 346.24 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID71982833
Molecular FormulaC13H13Cl2N3O2S
Molecular Weight346.24 g/mol
Exact Mass345.01
IUPAC Name3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
SMILESCOc1c(Cl)cc(NC(=O)N(C)Cc2nccs2)cc1Cl
InChIInChI=1S/C13H13Cl2N3O2S/c1-18(7-11-16-3-4-21-11)13(19)17-8-5-9(14)12(20-2)10(15)6-8/h3-6H,7H2,1-2H3,(H,17,19)
InChIKeyJBOLMRDTAYSANA-UHFFFAOYSA-N
XLogP4.12
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea (CID 71982833) is 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is COc1c(Cl)cc(NC(=O)N(C)Cc2nccs2)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is JBOLMRDTAYSANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S/c1-18(7-11-16-3-4-21-11)13(19)17-8-5-9(14)12(20-2)10(15)6-8/h3-6H,7H2,1-2H3,(H,17,19).
What are the key properties of 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea?
3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 346.24 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-methoxyphenyl)-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 71982833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).