3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide

C16H19N3S — CID 115981947

IUPAC3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide
SMILESCc1cccnc1CN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-13-6-5-10-18-15(13)12-19(11-9-16(17)20)14-7-3-2-4-8-14/h2-8,10H,9,11-12H2,1H3,(H2,17,20)
InChIKeyRPSDQPLSRKQMPK-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.07
Rot. Bonds6

About 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide

3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide (PubChem CID 115981947) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide
PubChem CID115981947
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide
SMILESCc1cccnc1CN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C16H19N3S/c1-13-6-5-10-18-15(13)12-19(11-9-16(17)20)14-7-3-2-4-8-14/h2-8,10H,9,11-12H2,1H3,(H2,17,20)
InChIKeyRPSDQPLSRKQMPK-UHFFFAOYSA-N
XLogP3.07
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.07
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

3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanoic acid
CID 115982199
3-[N-(pyridin-2-ylmethyl)anilino]propanethioamide
CID 24711207
3-[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]propanethioamide
CID 112650348
3-[ethyl-(3-methyl-2-pyridinyl)amino]propanethioamide
CID 62253148
3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide
CID 61493793
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026
3-[N-(2-fluoroethyl)anilino]propanethioamide
CID 80694071
2-N-ethyl-2-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 112650618
3-(N-hexylanilino)propanethioamide
CID 29006609
N,N-dimethyl-1-(3-methyl-2-pyridinyl)methanamine
CID 20666322
2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306544
2-ethyl-2-N-[(3-methyl-2-pyridinyl)methyl]-2-N-propylbutane-1,2-diamine
CID 112649945

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide?
The IUPAC name of 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide (CID 115981947) is 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide.
What is the SMILES notation for 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide?
The canonical SMILES for 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide is Cc1cccnc1CN(CCC(N)=S)c1ccccc1.
What is the InChIKey of 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide?
The InChIKey is RPSDQPLSRKQMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-13-6-5-10-18-15(13)12-19(11-9-16(17)20)14-7-3-2-4-8-14/h2-8,10H,9,11-12H2,1H3,(H2,17,20).
What are the key properties of 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide?
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide has a molecular weight of 285.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanethioamide is sourced from PubChem (CID 115981947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).