[2-(propylcarbamoyl)phenyl] thiocyanate

C11H12N2OS — CID 13349304

IUPAC[2-(propylcarbamoyl)phenyl] thiocyanate
SMILESCCCNC(=O)c1ccccc1SC#N
InChIInChI=1S/C11H12N2OS/c1-2-7-13-11(14)9-5-3-4-6-10(9)15-8-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyGHPLHDXANMBRMJ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.40
Rot. Bonds4

About [2-(propylcarbamoyl)phenyl] thiocyanate

[2-(propylcarbamoyl)phenyl] thiocyanate (PubChem CID 13349304) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is [2-(propylcarbamoyl)phenyl] thiocyanate.

Molecular Properties

Compound Name[2-(propylcarbamoyl)phenyl] thiocyanate
PubChem CID13349304
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name[2-(propylcarbamoyl)phenyl] thiocyanate
SMILESCCCNC(=O)c1ccccc1SC#N
InChIInChI=1S/C11H12N2OS/c1-2-7-13-11(14)9-5-3-4-6-10(9)15-8-12/h3-6H,2,7H2,1H3,(H,13,14)
InChIKeyGHPLHDXANMBRMJ-UHFFFAOYSA-N
XLogP2.40
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylcarbamoyl)phenyl] thiocyanate
CID 88721437
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
(2-acetylphenyl) thiocyanate
CID 12607081
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
N-butyl-2-methylsulfanylbenzamide
CID 59510338
N-(4-cyanobutyl)-2-methylsulfanylbenzamide
CID 78929278
2-(3-cyanophenyl)-N-propylbenzamide
CID 56707495
2-hydrazinyl-N-propylbenzamide
CID 62238054
[2-(propylcarbamoyl)phenyl]boronic acid
CID 71302340
2-(propan-2-ylamino)-N-propylbenzamide
CID 63107529
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
2-methylsulfanyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 39964497

Frequently Asked Questions

What is the IUPAC name of [2-(propylcarbamoyl)phenyl] thiocyanate?
The IUPAC name of [2-(propylcarbamoyl)phenyl] thiocyanate (CID 13349304) is [2-(propylcarbamoyl)phenyl] thiocyanate.
What is the SMILES notation for [2-(propylcarbamoyl)phenyl] thiocyanate?
The canonical SMILES for [2-(propylcarbamoyl)phenyl] thiocyanate is CCCNC(=O)c1ccccc1SC#N.
What is the InChIKey of [2-(propylcarbamoyl)phenyl] thiocyanate?
The InChIKey is GHPLHDXANMBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-2-7-13-11(14)9-5-3-4-6-10(9)15-8-12/h3-6H,2,7H2,1H3,(H,13,14).
What are the key properties of [2-(propylcarbamoyl)phenyl] thiocyanate?
[2-(propylcarbamoyl)phenyl] thiocyanate has a molecular weight of 220.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propylcarbamoyl)phenyl] thiocyanate is sourced from PubChem (CID 13349304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).