5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide

C16H19N3S — CID 107928594

IUPAC5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)CCc2ccncc2)c(C(N)=S)c1
InChIInChI=1S/C16H19N3S/c1-12-3-4-15(14(11-12)16(17)20)19(2)10-7-13-5-8-18-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H2,17,20)
InChIKeyKUEFXLRCGIMQFZ-UHFFFAOYSA-N
MW285.42 g/mol
LogP2.70
Rot. Bonds5

About 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide

5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide (PubChem CID 107928594) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
PubChem CID107928594
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
SMILESCc1ccc(N(C)CCc2ccncc2)c(C(N)=S)c1
InChIInChI=1S/C16H19N3S/c1-12-3-4-15(14(11-12)16(17)20)19(2)10-7-13-5-8-18-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H2,17,20)
InChIKeyKUEFXLRCGIMQFZ-UHFFFAOYSA-N
XLogP2.70
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.70
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

5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 62492674
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 62493585
5-fluoro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 63673073
5-[methyl(2-pyridin-4-ylethyl)amino]pyridine-2-carbothioamide
CID 115488282
N'-hydroxy-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 76883719
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
4-[2-(4-chlorophenyl)ethyl-methylamino]pyridine-3-carboxamide
CID 133471121
3-(N,2,4-trimethylanilino)pyridine-4-carbothioamide
CID 114288445
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
CID 107929337
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide (CID 107928594) is 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide is Cc1ccc(N(C)CCc2ccncc2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
The InChIKey is KUEFXLRCGIMQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-12-3-4-15(14(11-12)16(17)20)19(2)10-7-13-5-8-18-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H2,17,20).
What are the key properties of 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide has a molecular weight of 285.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107928594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).