1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea

C17H19N3O2S — CID 71981543

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C)Cc2ncc(CC)s2)cc1
InChIInChI=1S/C17H19N3O2S/c1-4-10-22-14-8-6-13(7-9-14)19-17(21)20(3)12-16-18-11-15(5-2)23-16/h1,6-9,11H,5,10,12H2,2-3H3,(H,19,21)
InChIKeyAAWWOQMLFPIVKF-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.38
Rot. Bonds6

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea (PubChem CID 71981543) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
PubChem CID71981543
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C)Cc2ncc(CC)s2)cc1
InChIInChI=1S/C17H19N3O2S/c1-4-10-22-14-8-6-13(7-9-14)19-17(21)20(3)12-16-18-11-15(5-2)23-16/h1,6-9,11H,5,10,12H2,2-3H3,(H,19,21)
InChIKeyAAWWOQMLFPIVKF-UHFFFAOYSA-N
XLogP3.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 126788756
3-[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]-N,N-dimethylbenzamide
CID 71865083
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(4-prop-2-ynoxyphenyl)urea
CID 71860767
4-[[[(5-ethyl-1,3-thiazol-2-yl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020351
3-(2,3-dihydro-1-benzofuran-3-yl)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 71981686
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 52523294
1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 144819633
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]-1-methylurea
CID 71864840
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111619012
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 71981692
benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
CID 88791171

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea (CID 71981543) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea is C#CCOc1ccc(NC(=O)N(C)Cc2ncc(CC)s2)cc1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
The InChIKey is AAWWOQMLFPIVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-4-10-22-14-8-6-13(7-9-14)19-17(21)20(3)12-16-18-11-15(5-2)23-16/h1,6-9,11H,5,10,12H2,2-3H3,(H,19,21).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea has a molecular weight of 329.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methyl-3-(4-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 71981543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).