1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea

C16H21N3OS — CID 96832398

IUPAC1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea
SMILESCc1ncsc1CNC(=O)N[C@@H](C)[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21N3OS/c1-11(14-7-5-4-6-8-14)12(2)19-16(20)17-9-15-13(3)18-10-21-15/h4-8,10-12H,9H2,1-3H3,(H2,17,19,20)/t11-,12+/m1/s1
InChIKeyJXGNYJTZCJVNOD-NEPJUHHUSA-N
MW303.43 g/mol
LogP3.44
Rot. Bonds5

About 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea

1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea (PubChem CID 96832398) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea
PubChem CID96832398
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea
SMILESCc1ncsc1CNC(=O)N[C@@H](C)[C@@H](C)c1ccccc1
InChIInChI=1S/C16H21N3OS/c1-11(14-7-5-4-6-8-14)12(2)19-16(20)17-9-15-13(3)18-10-21-15/h4-8,10-12H,9H2,1-3H3,(H2,17,19,20)/t11-,12+/m1/s1
InChIKeyJXGNYJTZCJVNOD-NEPJUHHUSA-N
XLogP3.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea?
The IUPAC name of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea (CID 96832398) is 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea.
What is the SMILES notation for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea?
The canonical SMILES for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea is Cc1ncsc1CNC(=O)N[C@@H](C)[C@@H](C)c1ccccc1.
What is the InChIKey of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea?
The InChIKey is JXGNYJTZCJVNOD-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(14-7-5-4-6-8-14)12(2)19-16(20)17-9-15-13(3)18-10-21-15/h4-8,10-12H,9H2,1-3H3,(H2,17,19,20)/t11-,12+/m1/s1.
What are the key properties of 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea?
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea has a molecular weight of 303.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2S,3S)-3-phenylbutan-2-yl]urea is sourced from PubChem (CID 96832398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).