3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide

C15H17N3S — CID 24711207

IUPAC3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide
SMILESNC(=S)CCN(Cc1ccccn1)c1ccccc1
InChIInChI=1S/C15H17N3S/c16-15(19)9-11-18(14-7-2-1-3-8-14)12-13-6-4-5-10-17-13/h1-8,10H,9,11-12H2,(H2,16,19)
InChIKeyNBVKDSSFVFGNQS-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.76
Rot. Bonds6

About 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide

3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide (PubChem CID 24711207) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide
PubChem CID24711207
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide
SMILESNC(=S)CCN(Cc1ccccn1)c1ccccc1
InChIInChI=1S/C15H17N3S/c16-15(19)9-11-18(14-7-2-1-3-8-14)12-13-6-4-5-10-17-13/h1-8,10H,9,11-12H2,(H2,16,19)
InChIKeyNBVKDSSFVFGNQS-UHFFFAOYSA-N
XLogP2.76
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3-[N-(pyridin-2-ylmethyl)anilino]propanimidamide
CID 24708680
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide
CID 115981947
4-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
CID 43565021
3-[N-(2-fluoroethyl)anilino]propanethioamide
CID 80694071
3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide
CID 61493793
N-(2-piperidin-1-ylethyl)-N-(pyridin-2-ylmethyl)aniline;hydrate
CID 67789872
3-(N-hexylanilino)propanethioamide
CID 29006609
1-methyl-3-phenyl-1-(pyridin-2-ylmethyl)thiourea
CID 115587724
N-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 141149663
3-[methyl(pyridin-2-ylmethyl)amino]-2-phenylpropanethioamide
CID 64536514
3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
CID 60914342
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026

Frequently Asked Questions

What is the IUPAC name of 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide?
The IUPAC name of 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide (CID 24711207) is 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide.
What is the SMILES notation for 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide?
The canonical SMILES for 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide is NC(=S)CCN(Cc1ccccn1)c1ccccc1.
What is the InChIKey of 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide?
The InChIKey is NBVKDSSFVFGNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c16-15(19)9-11-18(14-7-2-1-3-8-14)12-13-6-4-5-10-17-13/h1-8,10H,9,11-12H2,(H2,16,19).
What are the key properties of 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide?
3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide has a molecular weight of 271.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide is sourced from PubChem (CID 24711207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).