methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate

C10H11ClN4S — CID 14858775

IUPACmethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate
SMILESCS/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN4S/c1-15(10(16-2)14-7-12)6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3/b14-10-
InChIKeyIPICRPAKVDBXFT-UVTDQMKNSA-N
MW254.75 g/mol
LogP2.37
Rot. Bonds2

About methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate

methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate (PubChem CID 14858775) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate
PubChem CID14858775
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Namemethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate
SMILESCS/C(=N\C#N)N(C)Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN4S/c1-15(10(16-2)14-7-12)6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3/b14-10-
InChIKeyIPICRPAKVDBXFT-UVTDQMKNSA-N
XLogP2.37
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate with MolForge

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Related Compounds

(3-((6-Chloropyridin-3-yl)methyl)-1,3-thiazolidin-2-ylidene)cyanamide
CID 115224
N-((6-Chloro-3-pyridinyl)methyl)-N'-cyano-N-methylethanimidamide
CID 213021
Desnitro-imidacloprid
CID 10130527
Acetamiprid metabolite (IM-1-5)
CID 19967186
6-Chloro-N-methyl-3-pyridinemethanamine
CID 11094883
Thiacloprid amide
CID 86222983
3-[(6-Chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-imine
CID 9859386
(E)-N-((6-chloropyridin-3-yl)methyl)-N'-cyanoethanimidamide
CID 11344811
2-Chloro-5-methyl-pyridine
CID 581393
N'-Carbamoyl-N-((6-chloro-3-pyridinyl)methyl)-N-methylethanimidamide
CID 73325014
3-(6-Chloro-pyridin-3-ylmethyl)-3H-thiazol-2-ylideneamine
CID 10130752
[1-(6-Chloro-3-pyridinyl)ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 24779784

Frequently Asked Questions

What is the IUPAC name of methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate?
The IUPAC name of methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate (CID 14858775) is methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate.
What is the SMILES notation for methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate?
The canonical SMILES for methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate is CS/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.
What is the InChIKey of methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate?
The InChIKey is IPICRPAKVDBXFT-UVTDQMKNSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-15(10(16-2)14-7-12)6-8-3-4-9(11)13-5-8/h3-5H,6H2,1-2H3/b14-10-.
What are the key properties of methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate?
methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate has a molecular weight of 254.75 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6-chloro-3-pyridinyl)methyl]-N'-cyano-N-methylcarbamimidothioate is sourced from PubChem (CID 14858775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).