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

C9H15N3OS — CID 95788850

IUPAC1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea
SMILESCC[C@H](C)NC(=O)Nc1cc(C)ns1
InChIInChI=1S/C9H15N3OS/c1-4-6(2)10-9(13)11-8-5-7(3)12-14-8/h5-6H,4H2,1-3H3,(H2,10,11,13)/t6-/m0/s1
InChIKeyBJQSGPMFHUHWLA-LURJTMIESA-N
MW213.31 g/mol
LogP2.37
Rot. Bonds3

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

1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea (PubChem CID 95788850) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea
PubChem CID95788850
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea
SMILESCC[C@H](C)NC(=O)Nc1cc(C)ns1
InChIInChI=1S/C9H15N3OS/c1-4-6(2)10-9(13)11-8-5-7(3)12-14-8/h5-6H,4H2,1-3H3,(H2,10,11,13)/t6-/m0/s1
InChIKeyBJQSGPMFHUHWLA-LURJTMIESA-N
XLogP2.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea (CID 95788850) is 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea is CC[C@H](C)NC(=O)Nc1cc(C)ns1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea?
The InChIKey is BJQSGPMFHUHWLA-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N3OS/c1-4-6(2)10-9(13)11-8-5-7(3)12-14-8/h5-6H,4H2,1-3H3,(H2,10,11,13)/t6-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea?
1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea has a molecular weight of 213.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(3-methyl-1,2-thiazol-5-yl)urea is sourced from PubChem (CID 95788850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).