4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide

C15H13N3OS — CID 86296461

IUPAC4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CCN=C=S)cc1
InChIInChI=1S/C15H13N3OS/c19-15(18-14-3-1-2-9-17-14)13-6-4-12(5-7-13)8-10-16-11-20/h1-7,9H,8,10H2,(H,17,18,19)
InChIKeyMITSCYIODMJEBG-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.98
Rot. Bonds5

About 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide

4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide (PubChem CID 86296461) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide
PubChem CID86296461
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CCN=C=S)cc1
InChIInChI=1S/C15H13N3OS/c19-15(18-14-3-1-2-9-17-14)13-6-4-12(5-7-13)8-10-16-11-20/h1-7,9H,8,10H2,(H,17,18,19)
InChIKeyMITSCYIODMJEBG-UHFFFAOYSA-N
XLogP2.98
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-4-N-pyridin-2-ylbenzene-1,4-dicarboxamide
CID 145416212
4-ethynyl-N-pyridin-2-ylbenzamide
CID 135042338
pyrazine;N-pyridin-2-ylbenzamide
CID 158820949
benzyl N-[[4-(pyridin-2-ylcarbamoyl)phenyl]methyl]carbamate
CID 66870491
4-arsoroso-N-pyridin-2-ylbenzamide
CID 3027019
4-(4-hydroxybut-1-ynyl)-N-pyridin-2-ylbenzamide
CID 60817307
3-(4-aminophenyl)-N-pyridin-2-ylpropanamide
CID 28713222
N-pyridin-2-yl-4-pyrimidin-2-yloxybenzamide
CID 56724080
4-(diethylsulfamoyl)-N-pyridin-2-ylbenzamide
CID 46671899
N-pyridin-2-yl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51322720
N-pyridin-2-yl-4-(trifluoromethylsulfanyl)benzamide
CID 17392220
9-oxo-N-pyridin-2-ylfluorene-2-carboxamide
CID 16613081

Frequently Asked Questions

What is the IUPAC name of 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide (CID 86296461) is 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(CCN=C=S)cc1.
What is the InChIKey of 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide?
The InChIKey is MITSCYIODMJEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-15(18-14-3-1-2-9-17-14)13-6-4-12(5-7-13)8-10-16-11-20/h1-7,9H,8,10H2,(H,17,18,19).
What are the key properties of 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide?
4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide has a molecular weight of 283.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isothiocyanatoethyl)-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 86296461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).