1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

C17H23N3O2S — CID 94991877

IUPAC1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1cccc(OC[C@H](C)NC(=O)N(C)Cc2csc(C)n2)c1
InChIInChI=1S/C17H23N3O2S/c1-12-6-5-7-16(8-12)22-10-13(2)18-17(21)20(4)9-15-11-23-14(3)19-15/h5-8,11,13H,9-10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyJFOBFIYZWSWGQW-ZDUSSCGKSA-N
MW333.46 g/mol
LogP3.37
Rot. Bonds6

About 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 94991877) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
PubChem CID94991877
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
SMILESCc1cccc(OC[C@H](C)NC(=O)N(C)Cc2csc(C)n2)c1
InChIInChI=1S/C17H23N3O2S/c1-12-6-5-7-16(8-12)22-10-13(2)18-17(21)20(4)9-15-11-23-14(3)19-15/h5-8,11,13H,9-10H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyJFOBFIYZWSWGQW-ZDUSSCGKSA-N
XLogP3.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855141
1-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-di(propan-2-yl)urea
CID 46009665
3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421276
1-(3-methylphenoxy)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]propan-2-ol
CID 106045312
3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421275
N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598767
2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-N-propylpropanamide
CID 47455504
3-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86856534
4-(aminomethyl)-N-[1-(3-methylphenoxy)propan-2-yl]benzamide
CID 119300010
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 109455398
1-[(2R)-1-(3-methylphenoxy)propan-2-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 95761083
3-cyclooctyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47455518

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea (CID 94991877) is 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is Cc1cccc(OC[C@H](C)NC(=O)N(C)Cc2csc(C)n2)c1.
What is the InChIKey of 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is JFOBFIYZWSWGQW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-6-5-7-16(8-12)22-10-13(2)18-17(21)20(4)9-15-11-23-14(3)19-15/h5-8,11,13H,9-10H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea?
1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 333.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 94991877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).