1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C18H18N4O2S — CID 87405222

IUPAC1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-2-24-15-5-3-4-13(10-15)11-20-17(23)22-18-21-16(12-25-18)14-6-8-19-9-7-14/h3-10,12H,2,11H2,1H3,(H2,20,21,22,23)
InChIKeyNVVKFCFAEMFCSU-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.93
Rot. Bonds6

About 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405222) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405222
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C18H18N4O2S/c1-2-24-15-5-3-4-13(10-15)11-20-17(23)22-18-21-16(12-25-18)14-6-8-19-9-7-14/h3-10,12H,2,11H2,1H3,(H2,20,21,22,23)
InChIKeyNVVKFCFAEMFCSU-UHFFFAOYSA-N
XLogP3.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405222) is 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is CCOc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is NVVKFCFAEMFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-24-15-5-3-4-13(10-15)11-20-17(23)22-18-21-16(12-25-18)14-6-8-19-9-7-14/h3-10,12H,2,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 354.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).