3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide

C13H21N3S — CID 55128126

IUPAC3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCCCCN(CC)Cc1cccnc1C(N)=S
InChIInChI=1S/C13H21N3S/c1-3-5-9-16(4-2)10-11-7-6-8-15-12(11)13(14)17/h6-8H,3-5,9-10H2,1-2H3,(H2,14,17)
InChIKeyNSRPTTCSXJCCIR-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.34
Rot. Bonds7

About 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide

3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 55128126) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID55128126
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCCCCN(CC)Cc1cccnc1C(N)=S
InChIInChI=1S/C13H21N3S/c1-3-5-9-16(4-2)10-11-7-6-8-15-12(11)13(14)17/h6-8H,3-5,9-10H2,1-2H3,(H2,14,17)
InChIKeyNSRPTTCSXJCCIR-UHFFFAOYSA-N
XLogP2.34
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.34
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-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
CID 62894793
3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128366
3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
3-(diethylaminomethyl)pyridine-2-carboximidamide
CID 62895902
4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 63880501
3-(pentoxymethyl)pyridine-2-carbothioamide
CID 62894304
3-(dibutylsulfamoyl)pyridine-2-carbothioamide
CID 106596522
N-butyl-N-[(2-hydrazinyl-3-pyridinyl)methyl]butan-1-amine
CID 62470497
2-[(2-amino-3-pyridinyl)methyl-ethylamino]ethanol
CID 62472272
2-[butyl-[(2-chloro-3-pyridinyl)methyl]amino]ethanol
CID 62469822
N-[(2-chloro-3-pyridinyl)methyl]-N-ethylpropan-1-amine
CID 62470730
N,N,N'-triethyl-N'-[[2-(methylamino)-3-pyridinyl]methyl]propane-1,3-diamine
CID 102996891

Frequently Asked Questions

What is the IUPAC name of 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide (CID 55128126) is 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide is CCCCN(CC)Cc1cccnc1C(N)=S.
What is the InChIKey of 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is NSRPTTCSXJCCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-5-9-16(4-2)10-11-7-6-8-15-12(11)13(14)17/h6-8H,3-5,9-10H2,1-2H3,(H2,14,17).
What are the key properties of 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 251.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 55128126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).