2-(benzylamino)pyridine-4-carbothioamide

C13H13N3S — CID 24710183

IUPAC2-(benzylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCc2ccccc2)c1
InChIInChI=1S/C13H13N3S/c14-13(17)11-6-7-15-12(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,17)(H,15,16)
InChIKeyBYDUEFBXVQFIAN-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.33
Rot. Bonds4

About 2-(benzylamino)pyridine-4-carbothioamide

2-(benzylamino)pyridine-4-carbothioamide (PubChem CID 24710183) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-(benzylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(benzylamino)pyridine-4-carbothioamide
PubChem CID24710183
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-(benzylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(NCc2ccccc2)c1
InChIInChI=1S/C13H13N3S/c14-13(17)11-6-7-15-12(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,17)(H,15,16)
InChIKeyBYDUEFBXVQFIAN-UHFFFAOYSA-N
XLogP2.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethylphenyl)methylamino]pyridine-4-carbothioamide
CID 106899895
2-(naphthalen-1-ylmethylamino)pyridine-4-carbothioamide
CID 62370127
6-(benzylamino)pyridazine-4-carbothioamide
CID 130913254
2-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbothioamide
CID 62881671
2-[(3-chloro-4-fluorophenyl)methylamino]pyridine-4-carbothioamide
CID 62538283
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
2-(1,2-oxazol-5-ylmethylamino)pyridine-4-carbothioamide
CID 106418162
2-(2-pyridin-2-ylethylamino)pyridine-4-carbothioamide
CID 24696486
2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 114183854
N-benzyl-2-(benzylamino)-N-propan-2-ylpyridine-4-carboxamide
CID 109169536
2-(2-methoxypropylamino)pyridine-4-carbothioamide
CID 102698285

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)pyridine-4-carbothioamide?
The IUPAC name of 2-(benzylamino)pyridine-4-carbothioamide (CID 24710183) is 2-(benzylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(benzylamino)pyridine-4-carbothioamide?
The canonical SMILES for 2-(benzylamino)pyridine-4-carbothioamide is NC(=S)c1ccnc(NCc2ccccc2)c1.
What is the InChIKey of 2-(benzylamino)pyridine-4-carbothioamide?
The InChIKey is BYDUEFBXVQFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c14-13(17)11-6-7-15-12(8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,17)(H,15,16).
What are the key properties of 2-(benzylamino)pyridine-4-carbothioamide?
2-(benzylamino)pyridine-4-carbothioamide has a molecular weight of 243.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 24710183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).