4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide

C16H19N3OS — CID 43563444

IUPAC4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)cc1)Cc1cccnc1
InChIInChI=1S/C16H19N3OS/c1-19(12-13-3-2-8-18-11-13)9-10-20-15-6-4-14(5-7-15)16(17)21/h2-8,11H,9-10,12H2,1H3,(H2,17,21)
InChIKeyNGDNWDUCBDIWES-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.23
Rot. Bonds7

About 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide

4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 43563444) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
PubChem CID43563444
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
SMILESCN(CCOc1ccc(C(N)=S)cc1)Cc1cccnc1
InChIInChI=1S/C16H19N3OS/c1-19(12-13-3-2-8-18-11-13)9-10-20-15-6-4-14(5-7-15)16(17)21/h2-8,11H,9-10,12H2,1H3,(H2,17,21)
InChIKeyNGDNWDUCBDIWES-UHFFFAOYSA-N
XLogP2.23
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
CID 43563550
2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563443
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
4-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427149
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 62334447
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide (CID 43563444) is 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide is CN(CCOc1ccc(C(N)=S)cc1)Cc1cccnc1.
What is the InChIKey of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is NGDNWDUCBDIWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-19(12-13-3-2-8-18-11-13)9-10-20-15-6-4-14(5-7-15)16(17)21/h2-8,11H,9-10,12H2,1H3,(H2,17,21).
What are the key properties of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide?
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 301.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43563444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).