(4-carbamoylphenyl) thiocyanate

C8H6N2OS — CID 88720257

IUPAC(4-carbamoylphenyl) thiocyanate
SMILESN#CSc1ccc(C(N)=O)cc1
InChIInChI=1S/C8H6N2OS/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4H,(H2,10,11)
InChIKeyVEVFHQVZMMVLBZ-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.36
Rot. Bonds2

About (4-carbamoylphenyl) thiocyanate

(4-carbamoylphenyl) thiocyanate (PubChem CID 88720257) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is (4-carbamoylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-carbamoylphenyl) thiocyanate
PubChem CID88720257
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name(4-carbamoylphenyl) thiocyanate
SMILESN#CSc1ccc(C(N)=O)cc1
InChIInChI=1S/C8H6N2OS/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4H,(H2,10,11)
InChIKeyVEVFHQVZMMVLBZ-UHFFFAOYSA-N
XLogP1.36
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.36
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

(3-carbamoylphenyl) thiocyanate
CID 172564118
4-aminosulfanylbenzamide
CID 22301586
potassium;benzene-1,4-dicarboxamide;hydride
CID 174539787
4-(4-aminophenyl)sulfanylbenzamide
CID 68503795
4-(3-cyanoprop-1-ynyl)benzamide
CID 170474912
iodomethyl 2-(4-thiocyanatophenyl)acetate
CID 20871607
4-(2-phenylethynyl)benzamide
CID 23130608
4-[(cyanoamino)methyl]benzamide
CID 124908110
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
(6-thiocyanatonaphthalen-2-yl) thiocyanate
CID 121009269
[4-(2,5-dihydroxypyrrol-1-yl)phenyl] thiocyanate
CID 91217878

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) thiocyanate?
The IUPAC name of (4-carbamoylphenyl) thiocyanate (CID 88720257) is (4-carbamoylphenyl) thiocyanate.
What is the SMILES notation for (4-carbamoylphenyl) thiocyanate?
The canonical SMILES for (4-carbamoylphenyl) thiocyanate is N#CSc1ccc(C(N)=O)cc1.
What is the InChIKey of (4-carbamoylphenyl) thiocyanate?
The InChIKey is VEVFHQVZMMVLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c9-5-12-7-3-1-6(2-4-7)8(10)11/h1-4H,(H2,10,11).
What are the key properties of (4-carbamoylphenyl) thiocyanate?
(4-carbamoylphenyl) thiocyanate has a molecular weight of 178.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) thiocyanate is sourced from PubChem (CID 88720257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).