3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide

C16H19N3S — CID 62893957

IUPAC3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
SMILESCc1cc(C)cc(N(C)Cc2cccnc2C(N)=S)c1
InChIInChI=1S/C16H19N3S/c1-11-7-12(2)9-14(8-11)19(3)10-13-5-4-6-18-15(13)16(17)20/h4-9H,10H2,1-3H3,(H2,17,20)
InChIKeyOMFMZUPFWKWSAY-UHFFFAOYSA-N
MW285.42 g/mol
LogP2.97
Rot. Bonds4

About 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide

3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide (PubChem CID 62893957) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
PubChem CID62893957
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide
SMILESCc1cc(C)cc(N(C)Cc2cccnc2C(N)=S)c1
InChIInChI=1S/C16H19N3S/c1-11-7-12(2)9-14(8-11)19(3)10-13-5-4-6-18-15(13)16(17)20/h4-9H,10H2,1-3H3,(H2,17,20)
InChIKeyOMFMZUPFWKWSAY-UHFFFAOYSA-N
XLogP2.97
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.97
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-[(N,3,5-trimethylanilino)methyl]pyridin-2-amine
CID 62465010
3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carbothioamide
CID 62894279
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 55150343
3-[(N-methylanilino)methyl]pyridine-2-carboximidamide
CID 55128400
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965
3-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128366
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carbothioamide
CID 62893438
3-[[(4-ethylcyclohexyl)-methylamino]methyl]pyridine-2-carbothioamide
CID 62894960
3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128126
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbothioamide
CID 62894793
3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
CID 112647329
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895481

Frequently Asked Questions

What is the IUPAC name of 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide (CID 62893957) is 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide is Cc1cc(C)cc(N(C)Cc2cccnc2C(N)=S)c1.
What is the InChIKey of 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide?
The InChIKey is OMFMZUPFWKWSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-11-7-12(2)9-14(8-11)19(3)10-13-5-4-6-18-15(13)16(17)20/h4-9H,10H2,1-3H3,(H2,17,20).
What are the key properties of 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide?
3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide has a molecular weight of 285.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N,3,5-trimethylanilino)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 62893957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).