1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea

C13H13Cl2N3O2S — CID 111450585

IUPAC1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea
SMILESO=C(NCc1cscn1)NCC(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2N3O2S/c14-9-2-1-3-10(15)12(9)11(19)5-17-13(20)16-4-8-6-21-7-18-8/h1-3,6-7,11,19H,4-5H2,(H2,16,17,20)
InChIKeyWNQPHGGZJMVFPH-UHFFFAOYSA-N
MW346.24 g/mol
LogP2.98
Rot. Bonds5

About 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea

1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea (PubChem CID 111450585) has the molecular formula C13H13Cl2N3O2S and a molecular weight of 346.24 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea
PubChem CID111450585
Molecular FormulaC13H13Cl2N3O2S
Molecular Weight346.24 g/mol
Exact Mass345.01
IUPAC Name1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea
SMILESO=C(NCc1cscn1)NCC(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H13Cl2N3O2S/c14-9-2-1-3-10(15)12(9)11(19)5-17-13(20)16-4-8-6-21-7-18-8/h1-3,6-7,11,19H,4-5H2,(H2,16,17,20)
InChIKeyWNQPHGGZJMVFPH-UHFFFAOYSA-N
XLogP2.98
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1,3-thiazole-4-carboxamide
CID 111452353
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,3-thiazol-4-ylmethyl)urea
CID 111119591
2-amino-6-chloro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 63830369
1-(2-hydroxypentyl)-3-(1,3-thiazol-4-ylmethyl)urea
CID 111338339
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 111454611
3-methyl-2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65226370
2-methoxy-3-(1,3-thiazol-4-ylmethylcarbamoylamino)propanoic acid
CID 106110193
2-chloro-6-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 63825805
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
6-chloro-N-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide
CID 62413892
1-butan-2-yl-3-(1,3-thiazol-4-ylmethyl)urea
CID 49483238
2-chloro-2-phenyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 63831536

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea (CID 111450585) is 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea is O=C(NCc1cscn1)NCC(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea?
The InChIKey is WNQPHGGZJMVFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2S/c14-9-2-1-3-10(15)12(9)11(19)5-17-13(20)16-4-8-6-21-7-18-8/h1-3,6-7,11,19H,4-5H2,(H2,16,17,20).
What are the key properties of 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea?
1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea has a molecular weight of 346.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-3-(1,3-thiazol-4-ylmethyl)urea is sourced from PubChem (CID 111450585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).