N-(3-isothiocyanatophenyl)acetamide

C9H8N2OS — CID 18444

IUPACN-(3-isothiocyanatophenyl)acetamide
SMILESCC(=O)Nc1cccc(N=C=S)c1
InChIInChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12)
InChIKeyHLWVGQKSSIHUAX-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.38
Rot. Bonds2

About N-(3-isothiocyanatophenyl)acetamide

N-(3-isothiocyanatophenyl)acetamide (PubChem CID 18444) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is N-(3-isothiocyanatophenyl)acetamide.

Molecular Properties

Compound NameN-(3-isothiocyanatophenyl)acetamide
PubChem CID18444
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC NameN-(3-isothiocyanatophenyl)acetamide
SMILESCC(=O)Nc1cccc(N=C=S)c1
InChIInChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12)
InChIKeyHLWVGQKSSIHUAX-UHFFFAOYSA-N
XLogP2.38
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-isothiocyanatophenyl)acetamide?
The IUPAC name of N-(3-isothiocyanatophenyl)acetamide (CID 18444) is N-(3-isothiocyanatophenyl)acetamide.
What is the SMILES notation for N-(3-isothiocyanatophenyl)acetamide?
The canonical SMILES for N-(3-isothiocyanatophenyl)acetamide is CC(=O)Nc1cccc(N=C=S)c1.
What is the InChIKey of N-(3-isothiocyanatophenyl)acetamide?
The InChIKey is HLWVGQKSSIHUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12).
What are the key properties of N-(3-isothiocyanatophenyl)acetamide?
N-(3-isothiocyanatophenyl)acetamide has a molecular weight of 192.24 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-isothiocyanatophenyl)acetamide is sourced from PubChem (CID 18444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).