(3-carbamoylphenyl) thiocyanate

C8H6N2OS — CID 172564118

IUPAC(3-carbamoylphenyl) thiocyanate
SMILESN#CSc1cccc(C(N)=O)c1
InChIInChI=1S/C8H6N2OS/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,(H2,10,11)
InChIKeyPIKPRSHPMOZVKI-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.36
Rot. Bonds2

About (3-carbamoylphenyl) thiocyanate

(3-carbamoylphenyl) thiocyanate (PubChem CID 172564118) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is (3-carbamoylphenyl) thiocyanate.

Molecular Properties

Compound Name(3-carbamoylphenyl) thiocyanate
PubChem CID172564118
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name(3-carbamoylphenyl) thiocyanate
SMILESN#CSc1cccc(C(N)=O)c1
InChIInChI=1S/C8H6N2OS/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,(H2,10,11)
InChIKeyPIKPRSHPMOZVKI-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

(4-carbamoylphenyl) thiocyanate
CID 88720257
CID 153486649
CID 153486649
3-(cyanoamino)benzamide
CID 19926828
3-(2-amino-2-oxoethyl)sulfanylbenzamide;ethane
CID 142545208
3-(methylsulfamoylsulfanyl)benzamide
CID 119091765
3-carbamoylbenzoic acid
CID 3014284
3-(2,6-dicyanophenoxy)benzamide
CID 86818071
3-(3-cyano-4-hydroxyphenyl)benzamide
CID 53219963
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
(6-thiocyanatonaphthalen-2-yl) thiocyanate
CID 121009269
3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
3-[(2-cyanoanilino)methyl]benzamide
CID 28580909

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) thiocyanate?
The IUPAC name of (3-carbamoylphenyl) thiocyanate (CID 172564118) is (3-carbamoylphenyl) thiocyanate.
What is the SMILES notation for (3-carbamoylphenyl) thiocyanate?
The canonical SMILES for (3-carbamoylphenyl) thiocyanate is N#CSc1cccc(C(N)=O)c1.
What is the InChIKey of (3-carbamoylphenyl) thiocyanate?
The InChIKey is PIKPRSHPMOZVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-4H,(H2,10,11).
What are the key properties of (3-carbamoylphenyl) thiocyanate?
(3-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 (3-carbamoylphenyl) thiocyanate is sourced from PubChem (CID 172564118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).