methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate

C16H19N3S — CID 54549572

IUPACmethyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)N(C)Cc1cccnc1
InChIInChI=1S/C16H19N3S/c1-19(13-15-9-6-10-17-11-15)16(20-2)18-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3/b18-16-
InChIKeyZIYONMJSZCKRCZ-VLGSPTGOSA-N
MW285.42 g/mol
LogP3.43
Rot. Bonds4

About methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate

methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate (PubChem CID 54549572) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
PubChem CID54549572
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Namemethyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
SMILESCS/C(=N\Cc1ccccc1)N(C)Cc1cccnc1
InChIInChI=1S/C16H19N3S/c1-19(13-15-9-6-10-17-11-15)16(20-2)18-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3/b18-16-
InChIKeyZIYONMJSZCKRCZ-VLGSPTGOSA-N
XLogP3.43
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
CID 54091558
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine
CID 91227633
(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
CID 67930851
N-benzyl-N-methyl-3-(pyridin-3-ylmethylamino)propanamide
CID 109020395
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
(Z)-2,3-dimethyl-4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 55167727
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
4-[methyl-[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 43563730
2-amino-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 43563682

Frequently Asked Questions

What is the IUPAC name of methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate (CID 54549572) is methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate is CS/C(=N\Cc1ccccc1)N(C)Cc1cccnc1.
What is the InChIKey of methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
The InChIKey is ZIYONMJSZCKRCZ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H19N3S/c1-19(13-15-9-6-10-17-11-15)16(20-2)18-12-14-7-4-3-5-8-14/h3-11H,12-13H2,1-2H3/b18-16-.
What are the key properties of methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate has a molecular weight of 285.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate is sourced from PubChem (CID 54549572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).