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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).