1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea

C11H11N3OS — CID 57031420

IUPAC1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea
SMILESN#CN(S)C(=O)NC1CCc2ccccc21
InChIInChI=1S/C11H11N3OS/c12-7-14(16)11(15)13-10-6-5-8-3-1-2-4-9(8)10/h1-4,10,16H,5-6H2,(H,13,15)
InChIKeySZPGHORRHRHRIU-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.01
Rot. Bonds1

About 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea

1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea (PubChem CID 57031420) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea
PubChem CID57031420
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea
SMILESN#CN(S)C(=O)NC1CCc2ccccc21
InChIInChI=1S/C11H11N3OS/c12-7-14(16)11(15)13-10-6-5-8-3-1-2-4-9(8)10/h1-4,10,16H,5-6H2,(H,13,15)
InChIKeySZPGHORRHRHRIU-UHFFFAOYSA-N
XLogP2.01
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1H-inden-1-ylcyanamide
CID 62483491
4-cyano-N-(2,3-dihydro-1H-inden-1-yl)benzamide
CID 47126975
3-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424123
N-(2,3-dihydro-1H-inden-1-yl)cyclobutanecarboxamide
CID 47129715
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 14511478
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
CID 141027232
1-cyclobutyl-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 113233184
2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974624
2-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288569
2-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288568
3-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-ethyl-1-(furan-3-ylmethyl)urea
CID 95160392
N-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-2-phenylacetamide
CID 110882312

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea?
The IUPAC name of 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea (CID 57031420) is 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea.
What is the SMILES notation for 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea?
The canonical SMILES for 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea is N#CN(S)C(=O)NC1CCc2ccccc21.
What is the InChIKey of 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea?
The InChIKey is SZPGHORRHRHRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c12-7-14(16)11(15)13-10-6-5-8-3-1-2-4-9(8)10/h1-4,10,16H,5-6H2,(H,13,15).
What are the key properties of 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea?
1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea has a molecular weight of 233.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2,3-dihydro-1H-inden-1-yl)-1-sulfanylurea is sourced from PubChem (CID 57031420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).