1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea

C17H23N3O2S — CID 124855445

IUPAC1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1cc(C)cc([C@@H](O)CNC(=O)N[C@@H](C)c2ncc(C)s2)c1
InChIInChI=1S/C17H23N3O2S/c1-10-5-11(2)7-14(6-10)15(21)9-19-17(22)20-13(4)16-18-8-12(3)23-16/h5-8,13,15,21H,9H2,1-4H3,(H2,19,20,22)/t13-,15-/m0/s1
InChIKeyZBBNCVFNFBULMI-ZFWWWQNUSA-N
MW333.46 g/mol
LogP3.16
Rot. Bonds5

About 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea

1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 124855445) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID124855445
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1cc(C)cc([C@@H](O)CNC(=O)N[C@@H](C)c2ncc(C)s2)c1
InChIInChI=1S/C17H23N3O2S/c1-10-5-11(2)7-14(6-10)15(21)9-19-17(22)20-13(4)16-18-8-12(3)23-16/h5-8,13,15,21H,9H2,1-4H3,(H2,19,20,22)/t13-,15-/m0/s1
InChIKeyZBBNCVFNFBULMI-ZFWWWQNUSA-N
XLogP3.16
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea with MolForge

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Related Compounds

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1-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
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(2S)-2-amino-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 124855445) is 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1cc(C)cc([C@@H](O)CNC(=O)N[C@@H](C)c2ncc(C)s2)c1.
What is the InChIKey of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is ZBBNCVFNFBULMI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10-5-11(2)7-14(6-10)15(21)9-19-17(22)20-13(4)16-18-8-12(3)23-16/h5-8,13,15,21H,9H2,1-4H3,(H2,19,20,22)/t13-,15-/m0/s1.
What are the key properties of 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 333.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 124855445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).