3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide

C15H17N3S — CID 60875664

IUPAC3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide
SMILESCc1cccc(N(CCC(N)=S)c2ccccc2)n1
InChIInChI=1S/C15H17N3S/c1-12-6-5-9-15(17-12)18(11-10-14(16)19)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,16,19)
InChIKeyCOGMKFPVJLSONR-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.20
Rot. Bonds5

About 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide

3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide (PubChem CID 60875664) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide.

Molecular Properties

Compound Name3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide
PubChem CID60875664
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide
SMILESCc1cccc(N(CCC(N)=S)c2ccccc2)n1
InChIInChI=1S/C15H17N3S/c1-12-6-5-9-15(17-12)18(11-10-14(16)19)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,16,19)
InChIKeyCOGMKFPVJLSONR-UHFFFAOYSA-N
XLogP3.20
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide?
The IUPAC name of 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide (CID 60875664) is 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide.
What is the SMILES notation for 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide?
The canonical SMILES for 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide is Cc1cccc(N(CCC(N)=S)c2ccccc2)n1.
What is the InChIKey of 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide?
The InChIKey is COGMKFPVJLSONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12-6-5-9-15(17-12)18(11-10-14(16)19)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3,(H2,16,19).
What are the key properties of 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide?
3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide has a molecular weight of 271.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(6-methyl-2-pyridinyl)anilino)propanethioamide is sourced from PubChem (CID 60875664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).