4-[(N-butylanilino)methyl]pyridine-2-carbothioamide

C17H21N3S — CID 64592322

IUPAC4-[(N-butylanilino)methyl]pyridine-2-carbothioamide
SMILESCCCCN(Cc1ccnc(C(N)=S)c1)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-3-11-20(15-7-5-4-6-8-15)13-14-9-10-19-16(12-14)17(18)21/h4-10,12H,2-3,11,13H2,1H3,(H2,18,21)
InChIKeyXYHGNZSACIIBQH-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.52
Rot. Bonds7

About 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide

4-[(N-butylanilino)methyl]pyridine-2-carbothioamide (PubChem CID 64592322) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(N-butylanilino)methyl]pyridine-2-carbothioamide
PubChem CID64592322
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name4-[(N-butylanilino)methyl]pyridine-2-carbothioamide
SMILESCCCCN(Cc1ccnc(C(N)=S)c1)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-3-11-20(15-7-5-4-6-8-15)13-14-9-10-19-16(12-14)17(18)21/h4-10,12H,2-3,11,13H2,1H3,(H2,18,21)
InChIKeyXYHGNZSACIIBQH-UHFFFAOYSA-N
XLogP3.52
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.52
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]pyridin-2-amine
CID 64585240
4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 63880501
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
N-[[3-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584405
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
N-[[4-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584404
4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63883435
3-[(N-butylanilino)methyl]benzenecarboximidamide
CID 64585202
4-[(N-butylanilino)methyl]-2,6-dimethylphenol
CID 82965621
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095
4-[(N,4-dimethylanilino)methyl]pyridine-2-carbothioamide
CID 63881318

Frequently Asked Questions

What is the IUPAC name of 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide (CID 64592322) is 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide is CCCCN(Cc1ccnc(C(N)=S)c1)c1ccccc1.
What is the InChIKey of 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide?
The InChIKey is XYHGNZSACIIBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-3-11-20(15-7-5-4-6-8-15)13-14-9-10-19-16(12-14)17(18)21/h4-10,12H,2-3,11,13H2,1H3,(H2,18,21).
What are the key properties of 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide?
4-[(N-butylanilino)methyl]pyridine-2-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-butylanilino)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 64592322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).