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

C16H22N2O2S — CID 10518755

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea
SMILESCCCCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C16H22N2O2S/c1-3-4-7-10-17-16(19)18(20)12(2)15-11-13-8-5-6-9-14(13)21-15/h5-6,8-9,11-12,20H,3-4,7,10H2,1-2H3,(H,17,19)
InChIKeyPMIIGMLEGJLAED-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.55
Rot. Bonds6

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

1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea (PubChem CID 10518755) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea
PubChem CID10518755
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea
SMILESCCCCCNC(=O)N(O)C(C)c1cc2ccccc2s1
InChIInChI=1S/C16H22N2O2S/c1-3-4-7-10-17-16(19)18(20)12(2)15-11-13-8-5-6-9-14(13)21-15/h5-6,8-9,11-12,20H,3-4,7,10H2,1-2H3,(H,17,19)
InChIKeyPMIIGMLEGJLAED-UHFFFAOYSA-N
XLogP4.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Zileuton
CID 60490
Zileuton, (S)-
CID 10220327
N-[3-(1-benzothien-2-yl)-1-methylprop-2-ynyl]-N-hydroxyurea
CID 4143121
N-(1-Benzo[b]thiophen-2-yl-ethyl)-N-hydroxy-acetamide
CID 5061934
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N''-methylurea
CID 9878198
N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N'',N''-dimethylurea
CID 9899979
N-[1-(5-fluoro-1-benzothien-2-yl)ethyl]-N-hydroxyurea
CID 9921313
N'-carbamoyl-N-hydroxy-N-[1-(benzo[b]thien-2-yl)ethyl]urea
CID 10516789
N''-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N-methylurea
CID 10562635
N-[1-(5-benzylthien-2-yl)ethyl]-N-hydroxyurea
CID 10660093
1-[1-(1-Benzothiophen-2-YL)ethyl]-3-ethyl-1-hydroxyurea
CID 10706745
N-hydroxy-N-[1-(5-phenylthien-2-yl)ethyl]urea
CID 10801450

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea (CID 10518755) is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea is CCCCCNC(=O)N(O)C(C)c1cc2ccccc2s1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea?
The InChIKey is PMIIGMLEGJLAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-4-7-10-17-16(19)18(20)12(2)15-11-13-8-5-6-9-14(13)21-15/h5-6,8-9,11-12,20H,3-4,7,10H2,1-2H3,(H,17,19).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea?
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-pentylurea has a molecular weight of 306.43 g/mol, XLogP of 4.55, 6 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-pentylurea is sourced from PubChem (CID 10518755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).