methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate

C12H19N3OS — CID 54091558

IUPACmethyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
SMILESCOCC/N=C(\SC)N(C)Cc1cccnc1
InChIInChI=1S/C12H19N3OS/c1-15(10-11-5-4-6-13-9-11)12(17-3)14-7-8-16-2/h4-6,9H,7-8,10H2,1-3H3/b14-12-
InChIKeyMUFLLZJRIQACOZ-OWBHPGMISA-N
MW253.37 g/mol
LogP1.88
Rot. Bonds5

About methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate

methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate (PubChem CID 54091558) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
PubChem CID54091558
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Namemethyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
SMILESCOCC/N=C(\SC)N(C)Cc1cccnc1
InChIInChI=1S/C12H19N3OS/c1-15(10-11-5-4-6-13-9-11)12(17-3)14-7-8-16-2/h4-6,9H,7-8,10H2,1-3H3/b14-12-
InChIKeyMUFLLZJRIQACOZ-OWBHPGMISA-N
XLogP1.88
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
CID 54549572
4-methoxy-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 87010748
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
N'-(2-methoxyethyl)pyridine-3-carboximidamide
CID 63181303
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
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
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
3,5-dimethoxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 6734292
CID 174532487
CID 174532487

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate (CID 54091558) is methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate is COCC/N=C(\SC)N(C)Cc1cccnc1.
What is the InChIKey of methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
The InChIKey is MUFLLZJRIQACOZ-OWBHPGMISA-N. The full InChI is InChI=1S/C12H19N3OS/c1-15(10-11-5-4-6-13-9-11)12(17-3)14-7-8-16-2/h4-6,9H,7-8,10H2,1-3H3/b14-12-.
What are the key properties of methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate?
methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate has a molecular weight of 253.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-methoxyethyl)-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate is sourced from PubChem (CID 54091558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).