2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide

C16H19N3OS — CID 106261389

IUPAC2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide
SMILESCOc1ccccc1CCNc1nccc(C)c1C(N)=S
InChIInChI=1S/C16H19N3OS/c1-11-7-9-18-16(14(11)15(17)21)19-10-8-12-5-3-4-6-13(12)20-2/h3-7,9H,8,10H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyQXWDPGVVNAGLAI-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.69
Rot. Bonds6

About 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide

2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide (PubChem CID 106261389) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide
PubChem CID106261389
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide
SMILESCOc1ccccc1CCNc1nccc(C)c1C(N)=S
InChIInChI=1S/C16H19N3OS/c1-11-7-9-18-16(14(11)15(17)21)19-10-8-12-5-3-4-6-13(12)20-2/h3-7,9H,8,10H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyQXWDPGVVNAGLAI-UHFFFAOYSA-N
XLogP2.69
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261364
4-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridine-3-carbothioamide
CID 106036173
2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide
CID 115407203
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 114700504
N-[2-(2-methoxyphenyl)ethyl]-5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-amine
CID 56563768
3-[(2-methoxyphenyl)methylamino]pyridazine-4-carbothioamide
CID 80510898
5-bromo-6-hydrazinyl-N-[2-(2-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 106262742
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
N-[2-(2-methoxyphenyl)ethyl]-1,2,4-benzotriazin-3-amine
CID 106261896
2-(2,3-dihydro-1H-inden-2-ylamino)-4-methylpyridine-3-carbothioamide
CID 107854596
5-bromo-4-N-[2-(2-methoxyphenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 106262696
N'-(2-amino-2-sulfanylideneethyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 106261293

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide (CID 106261389) is 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide is COc1ccccc1CCNc1nccc(C)c1C(N)=S.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide?
The InChIKey is QXWDPGVVNAGLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-7-9-18-16(14(11)15(17)21)19-10-8-12-5-3-4-6-13(12)20-2/h3-7,9H,8,10H2,1-2H3,(H2,17,21)(H,18,19).
What are the key properties of 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide?
2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethylamino]-4-methylpyridine-3-carbothioamide is sourced from PubChem (CID 106261389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).