3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione

C12H18N2S — CID 170637431

IUPAC3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione
SMILESC=C(NCCCCC)c1ccc[nH]c1=S
InChIInChI=1S/C12H18N2S/c1-3-4-5-8-13-10(2)11-7-6-9-14-12(11)15/h6-7,9,13H,2-5,8H2,1H3,(H,14,15)
InChIKeyXVFOHAARRSGJPE-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.49
Rot. Bonds6

About 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione

3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione (PubChem CID 170637431) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione
PubChem CID170637431
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione
SMILESC=C(NCCCCC)c1ccc[nH]c1=S
InChIInChI=1S/C12H18N2S/c1-3-4-5-8-13-10(2)11-7-6-9-14-12(11)15/h6-7,9,13H,2-5,8H2,1H3,(H,14,15)
InChIKeyXVFOHAARRSGJPE-UHFFFAOYSA-N
XLogP3.49
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 52561835
N-[1-(7-fluoro-1H-indol-3-yl)ethenyl]octadecan-1-amine
CID 137414301
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
1-(2-sulfanylidene-1H-pyridin-3-yl)propan-1-one
CID 77228632
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
2,3-difluoro-N-pentylbenzamide
CID 62649821
N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054344
N-[2-(dimethylamino)ethyl]-N-ethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537773
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719
N-[[2-(propoxymethyl)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 87020647
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 35991644

Frequently Asked Questions

What is the IUPAC name of 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione?
The IUPAC name of 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione (CID 170637431) is 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione.
What is the SMILES notation for 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione?
The canonical SMILES for 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione is C=C(NCCCCC)c1ccc[nH]c1=S.
What is the InChIKey of 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione?
The InChIKey is XVFOHAARRSGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-4-5-8-13-10(2)11-7-6-9-14-12(11)15/h6-7,9,13H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione?
3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione has a molecular weight of 222.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(pentylamino)ethenyl]-1H-pyridine-2-thione is sourced from PubChem (CID 170637431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).