4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide

C16H23N3S — CID 63881324

IUPAC4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccnc(C(N)=S)c1)CC1CC2CCC1C2
InChIInChI=1S/C16H23N3S/c1-19(10-14-7-11-2-3-13(14)6-11)9-12-4-5-18-15(8-12)16(17)20/h4-5,8,11,13-14H,2-3,6-7,9-10H2,1H3,(H2,17,20)
InChIKeyCPWHODOAAWLSDS-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.58
Rot. Bonds5

About 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide

4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide (PubChem CID 63881324) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide
PubChem CID63881324
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide
SMILESCN(Cc1ccnc(C(N)=S)c1)CC1CC2CCC1C2
InChIInChI=1S/C16H23N3S/c1-19(10-14-7-11-2-3-13(14)6-11)9-12-4-5-18-15(8-12)16(17)20/h4-5,8,11,13-14H,2-3,6-7,9-10H2,1H3,(H2,17,20)
InChIKeyCPWHODOAAWLSDS-UHFFFAOYSA-N
XLogP2.58
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.58
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

N-[[2-(aminomethyl)-4-pyridinyl]methyl]-1-(2-bicyclo[2.2.1]heptanyl)-N-methylmethanamine
CID 63888471
4-[[methyl(propyl)amino]methyl]pyridine-2-carbothioamide
CID 63883438
2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 63683981
4-[(dimethylamino)methyl]pyridine-2-carbothioamide
CID 63882857
1-(2-bicyclo[2.2.1]heptanyl)-N-[(4-iodophenyl)methyl]-N-methylmethanamine
CID 65491102
4-[[benzyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 63882465
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63682795
4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbothioamide
CID 63882888
1-(2-bicyclo[2.2.1]heptanyl)-N-[(6-hydrazinyl-3-pyridinyl)methyl]-N-methylmethanamine
CID 63681510
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63880713
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbothioamide
CID 63881095

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide (CID 63881324) is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide is CN(Cc1ccnc(C(N)=S)c1)CC1CC2CCC1C2.
What is the InChIKey of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide?
The InChIKey is CPWHODOAAWLSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-19(10-14-7-11-2-3-13(14)6-11)9-12-4-5-18-15(8-12)16(17)20/h4-5,8,11,13-14H,2-3,6-7,9-10H2,1H3,(H2,17,20).
What are the key properties of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide?
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide has a molecular weight of 289.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).