1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea

C14H16ClN3O2S — CID 75431621

IUPAC1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea
SMILESCCOc1cc(Cl)ccc1CNC(=O)NCc1cscn1
InChIInChI=1S/C14H16ClN3O2S/c1-2-20-13-5-11(15)4-3-10(13)6-16-14(19)17-7-12-8-21-9-18-12/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,19)
InChIKeyQVVLIJGANPYTMW-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.19
Rot. Bonds6

About 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea

1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea (PubChem CID 75431621) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea
PubChem CID75431621
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea
SMILESCCOc1cc(Cl)ccc1CNC(=O)NCc1cscn1
InChIInChI=1S/C14H16ClN3O2S/c1-2-20-13-5-11(15)4-3-10(13)6-16-14(19)17-7-12-8-21-9-18-12/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,19)
InChIKeyQVVLIJGANPYTMW-UHFFFAOYSA-N
XLogP3.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-N-[(4-chloro-2-ethoxyphenyl)methyl]acetamide
CID 75387694
3-[(4-chloro-2-ethoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122066220
N-[(4-chloro-2-ethoxyphenyl)methyl]-2-pyridin-3-ylacetamide
CID 75387696
N-[[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]ethanamine
CID 60881078
5-chloro-2-hydroxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49345861
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
3-ethoxy-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 16769585
(2S,4S)-N-[(4-chloro-2-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120639907
2-amino-6-ethoxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 81420120
N-[(4-chloro-2-ethoxyphenyl)methyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
CID 120955148

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea?
The IUPAC name of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea (CID 75431621) is 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea?
The canonical SMILES for 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea is CCOc1cc(Cl)ccc1CNC(=O)NCc1cscn1.
What is the InChIKey of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea?
The InChIKey is QVVLIJGANPYTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-2-20-13-5-11(15)4-3-10(13)6-16-14(19)17-7-12-8-21-9-18-12/h3-5,8-9H,2,6-7H2,1H3,(H2,16,17,19).
What are the key properties of 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea?
1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea has a molecular weight of 325.82 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-ethoxyphenyl)methyl]-3-(1,3-thiazol-4-ylmethyl)urea is sourced from PubChem (CID 75431621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).