1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea

C9H14N2O2S2 — CID 19780477

IUPAC1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea
SMILESCC(C)Sc1ccc(CN(O)C(N)=O)s1
InChIInChI=1S/C9H14N2O2S2/c1-6(2)14-8-4-3-7(15-8)5-11(13)9(10)12/h3-4,6,13H,5H2,1-2H3,(H2,10,12)
InChIKeyAQWIIXLFEKMNPU-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.52
Rot. Bonds4

About 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea

1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea (PubChem CID 19780477) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea
PubChem CID19780477
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea
SMILESCC(C)Sc1ccc(CN(O)C(N)=O)s1
InChIInChI=1S/C9H14N2O2S2/c1-6(2)14-8-4-3-7(15-8)5-11(13)9(10)12/h3-4,6,13H,5H2,1-2H3,(H2,10,12)
InChIKeyAQWIIXLFEKMNPU-UHFFFAOYSA-N
XLogP2.52
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea (CID 19780477) is 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea is CC(C)Sc1ccc(CN(O)C(N)=O)s1.
What is the InChIKey of 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea?
The InChIKey is AQWIIXLFEKMNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-6(2)14-8-4-3-7(15-8)5-11(13)9(10)12/h3-4,6,13H,5H2,1-2H3,(H2,10,12).
What are the key properties of 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea?
1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea has a molecular weight of 246.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(5-propan-2-ylsulfanylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 19780477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).