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

C13H21N3S — CID 63880501

IUPAC4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCCCCN(CC)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H21N3S/c1-3-5-8-16(4-2)10-11-6-7-15-12(9-11)13(14)17/h6-7,9H,3-5,8,10H2,1-2H3,(H2,14,17)
InChIKeyBOGCPVRJWHSETC-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.34
Rot. Bonds7

About 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide

4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 63880501) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID63880501
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
SMILESCCCCN(CC)Cc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H21N3S/c1-3-5-8-16(4-2)10-11-6-7-15-12(9-11)13(14)17/h6-7,9H,3-5,8,10H2,1-2H3,(H2,14,17)
InChIKeyBOGCPVRJWHSETC-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

4-[(N-butylanilino)methyl]pyridine-2-carbothioamide
CID 64592322
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
4-[(dibutylamino)methyl]pyridine-2-carboxylic acid
CID 63880878
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-N-butylbutan-1-amine
CID 63886675
4-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]pyridine-2-carbothioamide
CID 63882102
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-N-ethylpropan-1-amine
CID 63887251
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128126
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide (CID 63880501) is 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide is CCCCN(CC)Cc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is BOGCPVRJWHSETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-5-8-16(4-2)10-11-6-7-15-12(9-11)13(14)17/h6-7,9H,3-5,8,10H2,1-2H3,(H2,14,17).
What are the key properties of 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide?
4-[[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 4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63880501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).