1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea

C11H14N2O2S — CID 143466313

IUPAC1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea
SMILESCC(/C=C/c1ccccc1S)N(O)C(N)=O
InChIInChI=1S/C11H14N2O2S/c1-8(13(15)11(12)14)6-7-9-4-2-3-5-10(9)16/h2-8,15-16H,1H3,(H2,12,14)/b7-6+
InChIKeyLCBPSJTZGVXPOP-VOTSOKGWSA-N
MW238.31 g/mol
LogP2.15
Rot. Bonds3

About 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea

1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea (PubChem CID 143466313) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea
PubChem CID143466313
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea
SMILESCC(/C=C/c1ccccc1S)N(O)C(N)=O
InChIInChI=1S/C11H14N2O2S/c1-8(13(15)11(12)14)6-7-9-4-2-3-5-10(9)16/h2-8,15-16H,1H3,(H2,12,14)/b7-6+
InChIKeyLCBPSJTZGVXPOP-VOTSOKGWSA-N
XLogP2.15
TPSA66.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-4-(furan-2-yl)but-3-en-2-yl]-1-hydroxyurea
CID 10726535
1-[4-(1-benzothiophen-2-yl)but-3-en-2-yl]-1-hydroxyurea
CID 23798209
1-hydroxy-1-[(E)-4-thiophen-3-ylbut-3-en-2-yl]urea
CID 10608595
1-[(Z,2S)-4-[3-(4-fluorophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 6603738
1-[(2R)-4-[3-(4-cyanophenoxy)phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 54338808
1-hydroxy-1-[4-(3-quinolin-5-yloxyfuran-2-yl)but-3-en-2-yl]urea
CID 54336484
2-(2-methylprop-1-enyl)benzenethiol
CID 90136513
2-[(E)-3-methylbut-1-enyl]-N,N-di(propan-2-yl)benzamide
CID 154706946
(2S)-2-(N-carbamoylanilino)propanoic acid
CID 54468578
4-(2-sulfanylphenyl)but-3-enenitrile
CID 170799082
1-[4-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]but-3-en-2-yl]-1-hydroxyurea
CID 54137033
1,1-diaminourea;1-phenylethylbenzene
CID 174865335

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea?
The IUPAC name of 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea (CID 143466313) is 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea.
What is the SMILES notation for 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea?
The canonical SMILES for 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea is CC(/C=C/c1ccccc1S)N(O)C(N)=O.
What is the InChIKey of 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea?
The InChIKey is LCBPSJTZGVXPOP-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8(13(15)11(12)14)6-7-9-4-2-3-5-10(9)16/h2-8,15-16H,1H3,(H2,12,14)/b7-6+.
What are the key properties of 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea?
1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea has a molecular weight of 238.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(E)-4-(2-sulfanylphenyl)but-3-en-2-yl]urea is sourced from PubChem (CID 143466313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).