1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea

C19H23N3O2S — CID 175620286

IUPAC1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
SMILESC#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)NC(C)(C)CO)n1
InChIInChI=1S/C19H23N3O2S/c1-6-19(5,14-9-7-13(2)8-10-14)15-11-25-17(20-15)21-16(24)22-18(3,4)12-23/h1,7-11,23H,12H2,2-5H3,(H2,20,21,22,24)/t19-/m0/s1
InChIKeyCNJUFWXWZFAGRF-IBGZPJMESA-N
MW357.48 g/mol
LogP3.28
Rot. Bonds5

About 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea

1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea (PubChem CID 175620286) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
PubChem CID175620286
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
SMILESC#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)NC(C)(C)CO)n1
InChIInChI=1S/C19H23N3O2S/c1-6-19(5,14-9-7-13(2)8-10-14)15-11-25-17(20-15)21-16(24)22-18(3,4)12-23/h1,7-11,23H,12H2,2-5H3,(H2,20,21,22,24)/t19-/m0/s1
InChIKeyCNJUFWXWZFAGRF-IBGZPJMESA-N
XLogP3.28
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 175620321
CID 175620321
[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407714
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407757
1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 175619604
phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate
CID 171407865
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 171407717
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(prop-2-ynylamino)acetamide
CID 79287156
4-methyl-4-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 62050023
1-tert-butyl-3-(4-methyl-1,3-thiazol-2-yl)urea;ethane
CID 143608747
1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 175619838
N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide
CID 171407873
1-(4-tert-butylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)urea
CID 47433240

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea (CID 175620286) is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea is C#C[C@@](C)(c1ccc(C)cc1)c1csc(NC(=O)NC(C)(C)CO)n1.
What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is CNJUFWXWZFAGRF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-6-19(5,14-9-7-13(2)8-10-14)15-11-25-17(20-15)21-16(24)22-18(3,4)12-23/h1,7-11,23H,12H2,2-5H3,(H2,20,21,22,24)/t19-/m0/s1.
What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea?
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 357.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 175620286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).