1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea

C17H16N2O2S — CID 10686566

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-12(16-11-13-7-5-6-10-15(13)22-16)19(21)17(20)18-14-8-3-2-4-9-14/h2-12,21H,1H3,(H,18,20)
InChIKeySVOXFHOMJKEDGJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.89
Rot. Bonds3

About 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea

1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea (PubChem CID 10686566) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea
PubChem CID10686566
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-12(16-11-13-7-5-6-10-15(13)22-16)19(21)17(20)18-14-8-3-2-4-9-14/h2-12,21H,1H3,(H,18,20)
InChIKeySVOXFHOMJKEDGJ-UHFFFAOYSA-N
XLogP4.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.89
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(1-benzothiophen-3-yl)-N'-phenylurea
CID 2813497
N-(1-benzothiophen-3-yl)-N'-[4-(dimethylamino)phenyl]urea
CID 2813498
N-(1-benzothiophen-3-yl)-N'-(2,4-difluorophenyl)urea
CID 2816287
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-methylurea
CID 9878198
N''-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N-methylurea
CID 10562635
1-[1-(1-Benzothiophen-2-YL)ethyl]-3-ethyl-1-hydroxyurea
CID 10706745
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-pentylurea
CID 10518755
N''-allyl-N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxyurea
CID 10731185
N-[1-(1-benzothien-2-yl)ethyl]-N''-butyl-N-hydroxyurea
CID 10780002
N-[1-(1-benzothien-2-yl)ethyl]-N''-benzyl-N-hydroxyurea
CID 10829998
N-phenyl-4-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 57325593
N-(1-benzothiophen-3-yl)-N'-[(1-methyl-4-piperidinyl)methyl]urea
CID 2816293

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea (CID 10686566) is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea is CC(c1cc2ccccc2s1)N(O)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea?
The InChIKey is SVOXFHOMJKEDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12(16-11-13-7-5-6-10-15(13)22-16)19(21)17(20)18-14-8-3-2-4-9-14/h2-12,21H,1H3,(H,18,20).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea?
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea has a molecular weight of 312.39 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-phenylurea is sourced from PubChem (CID 10686566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).