1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C18H18N4O3S — CID 87405209

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc(OC)c1
InChIInChI=1S/C18H18N4O3S/c1-24-14-7-12(8-15(9-14)25-2)10-20-17(23)22-18-21-16(11-26-18)13-3-5-19-6-4-13/h3-9,11H,10H2,1-2H3,(H2,20,21,22,23)
InChIKeyRTWCAHWSXPQSTD-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.54
Rot. Bonds6

About 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 87405209) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID87405209
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESCOc1cc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc(OC)c1
InChIInChI=1S/C18H18N4O3S/c1-24-14-7-12(8-15(9-14)25-2)10-20-17(23)22-18-21-16(11-26-18)13-3-5-19-6-4-13/h3-9,11H,10H2,1-2H3,(H2,20,21,22,23)
InChIKeyRTWCAHWSXPQSTD-UHFFFAOYSA-N
XLogP3.54
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 87405209) is 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is COc1cc(CNC(=O)Nc2nc(-c3ccncc3)cs2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is RTWCAHWSXPQSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-7-12(8-15(9-14)25-2)10-20-17(23)22-18-21-16(11-26-18)13-3-5-19-6-4-13/h3-9,11H,10H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 370.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 87405209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).