3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea

C16H21N3O2S — CID 94670347

IUPAC3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESCc1nc(C)c([C@H](C)NC(=O)N(C)Cc2ccccc2O)s1
InChIInChI=1S/C16H21N3O2S/c1-10-15(22-12(3)17-10)11(2)18-16(21)19(4)9-13-7-5-6-8-14(13)20/h5-8,11,20H,9H2,1-4H3,(H,18,21)/t11-/m0/s1
InChIKeyKJKUQMBZZQBNNA-NSHDSACASA-N
MW319.43 g/mol
LogP3.37
Rot. Bonds4

About 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea

3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (PubChem CID 94670347) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
PubChem CID94670347
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea
SMILESCc1nc(C)c([C@H](C)NC(=O)N(C)Cc2ccccc2O)s1
InChIInChI=1S/C16H21N3O2S/c1-10-15(22-12(3)17-10)11(2)18-16(21)19(4)9-13-7-5-6-8-14(13)20/h5-8,11,20H,9H2,1-4H3,(H,18,21)/t11-/m0/s1
InChIKeyKJKUQMBZZQBNNA-NSHDSACASA-N
XLogP3.37
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-methyl-1-(naphthalen-2-ylmethyl)urea
CID 71889621
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62822382
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107025586
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-(2-methoxyphenyl)butanamide
CID 171132772
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(methylamino)benzamide
CID 61376507
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171132761
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 56782372
2-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]acetamide
CID 63681437
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3-oxopropanoic acid
CID 62232141
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,5-dihydroxybenzamide
CID 104938902
4-(diethylamino)-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxybenzamide
CID 95092297
1-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonylphenyl)urea
CID 94652921

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea (CID 94670347) is 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is Cc1nc(C)c([C@H](C)NC(=O)N(C)Cc2ccccc2O)s1.
What is the InChIKey of 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
The InChIKey is KJKUQMBZZQBNNA-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-15(22-12(3)17-10)11(2)18-16(21)19(4)9-13-7-5-6-8-14(13)20/h5-8,11,20H,9H2,1-4H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea?
3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea has a molecular weight of 319.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-[(2-hydroxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 94670347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).