(7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea

C9H11N3O2S — CID 71380893

IUPAC(7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea
SMILESNC(=O)NC1CCC(=NO)c2sccc21
InChIInChI=1S/C9H11N3O2S/c10-9(13)11-6-1-2-7(12-14)8-5(6)3-4-15-8/h3-4,6,14H,1-2H2,(H3,10,11,13)
InChIKeyQYITXRWUDJNKGO-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.43
Rot. Bonds1

About (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea

(7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea (PubChem CID 71380893) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea.

Molecular Properties

Compound Name(7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea
PubChem CID71380893
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name(7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea
SMILESNC(=O)NC1CCC(=NO)c2sccc21
InChIInChI=1S/C9H11N3O2S/c10-9(13)11-6-1-2-7(12-14)8-5(6)3-4-15-8/h3-4,6,14H,1-2H2,(H3,10,11,13)
InChIKeyQYITXRWUDJNKGO-UHFFFAOYSA-N
XLogP1.43
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N''-[1-(1-benzothien-2-yl)ethyl]-N-hydroxy-N-methylurea
CID 10562635
Formamide, N-(4,5,6,7-tetrahydrobenzo[b]thien-4-yl)-
CID 93944
N-(4,5,6,7-Tetrahydro-1-benzothiophen-4-yl)urea
CID 13036998
1-(2-Fluoroethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
CID 25051938
1-(4,5,6,7-Tetrahydro-1-benzothiophen-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 85917099
1-[1-(1-Benzothiophen-2-yl)ethyl]-3-hydroxyurea
CID 104917
1-Methyl-3-(5-butyl-4,5,6,7-tetrahydrobenzo[b]thien-4-yl)urea
CID 20348888
1,1-Dimethyl-3-(4,5,6,7-tetrahydrobenzo[b]thien-4-yl)urea
CID 20348893
1-Methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
CID 20348895
1-Methyl-3-(5-ethyl-4,5,6,7-tetrahydrobenzo[b]thien-4-yl)urea
CID 20348899
1-Butoxy-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)urea
CID 20348905
1-(5-Iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-prop-2-ynylurea
CID 20348917

Frequently Asked Questions

What is the IUPAC name of (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
The IUPAC name of (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea (CID 71380893) is (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea.
What is the SMILES notation for (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
The canonical SMILES for (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea is NC(=O)NC1CCC(=NO)c2sccc21.
What is the InChIKey of (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
The InChIKey is QYITXRWUDJNKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c10-9(13)11-6-1-2-7(12-14)8-5(6)3-4-15-8/h3-4,6,14H,1-2H2,(H3,10,11,13).
What are the key properties of (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea?
(7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea has a molecular weight of 225.27 g/mol, XLogP of 1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxyimino-5,6-dihydro-4H-1-benzothiophen-4-yl)urea is sourced from PubChem (CID 71380893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).